ACD/Name
Generate Structure from Name

VI. NATURAL PRODUCTS AND BIOCHEMISTRY

Although ACD/Name to Structure is designed to treat the general names of organic structures, some of the most important classes of natural products are included.

The current version can treat the basic names of steroids, alkaloids, terpenes and amino acids.

VI.1. Natural Product Parent Structures and Derivatives

ACD/Name to Structure recognizes names of more than 150 basic parent structures of natural product derivatives.

ACD/Name to Structure treats names of basic parent structures for:

• 15 steroids
• 69 alkaloids
• 40 terpenoids
• 21 carotenes
• Retinol, Retinal and Retinoic acid, Biline, Cepham, Corrin, Flavan, Isoflavan, Penam, Prostane, and Thromboxane
• Tetrapyrrol Porphyrin-type derivatives

Supported procedures in Natural Product nomenclature:

1. Retained numbering scheme
2. Substitution, i.e., 3-chloro-2-methylcholane
3. Skeleton modifications:
   • nor- and homo- modifications
   • seco-, apo-, retro-, and some cyclo- modifications
4. Functional derivatives, i.e., gonane-6-carboxylic acid
5. Modification of unsaturation degree
6. Stereochemical modifications
7. Substituent names for non-functional parent structures

For example:

10,20-dimethylphlorin-2-propionic acid

(2β,5α)-13(17)a,13(17)b-Dihomopregnane-2-carboxylic acid

(15cis)-12'-Apo-β-carotene

Unsupported modifications in Natural Product names
abeo- and epoxy- modifications, and fusion and fission of rings are not supported in the current version.

All structure names with modifications mentioned above are refused in terms of generation.

VI.2. α-Amino Acids, Peptides, and Derivatives

The names of various derivatives of common α-amino acids and peptides can be handled in ACD/Name to Structure.

ethyl (5S,6S)-N2-acetyl-5-methyl-N6-phenyl-6-(trifluoromethyl)-L-lysinate hydrochloride

β-alaninamide, L-tyrosyl-D-arginyl-L-phenylalanyl-

Now the names of cyclic peptides created in accordance with IUPAC and CAS Index rules can be processed. In previous versions, such names were refused.

cyclo(arginylserylleucyl-α-aspartyl)

VI.3. Carbohydrates

Various names of parent carbohydrates and their derivatives can be converted into structures. Now, the names of polysaccharides can also be treated.

For example:

methyl 4,7-anhydro-2-benzyl-2,3-dideoxy-L-glycero-α-L-talo-octopyranuronate

methyl α-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-β-D-mannopyranoside

VII. SUPPORTED FUNCTIONAL GROUPS

VII.1. Acids and derivatives

The names of various acids of C, S, Se, Te, N, P, As, and Sb elements and their functional replacement analogs such as thioic, dithioic, imidic, and hydrazonic acids can be treated. The names of anhydrides, salts, esters, amides, halogenides, hydrazides, and nitriles can also be handled.

For example:

P-cyclohexyl-N''- methylphosphonohydrazidimidic acid	P-methyl-P-propylphosphinic amide
2-Chloroethanesulfinic anhydride	(Thiobenzoic) anhydride

VII.2. Other functional groups

ACD/Name to Structure recognizes the names of most general functional groups created in accordance with IUPAC recommendations on Nomenclature of Organic Chemistry:

• Aldehydes and ketones (and their S, Se, and Te replacements)
• Alcohols (and derivatives)
• Amines, imines, ureas, and guanidines
• Ethers, sulfides, selenides, tellurides, hydroperoxides, and peroxides
• Acetals, ketals, hemiacetal, hemiketals, ketoximes, aldoximes, and anilides.

For example:

N-[(6-Chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide

N-chloro-N-methyl-1-benzothiophene-2-sulfonamide

Cyclohexanecarboxanilide

VII.3. Organoelements

S, Se, Te, P, As, Sb, Bi, B, Si, Ge, Sn, Pb, Cl, Br, and I, for example:

1-(ethylsulfinyl)cyclopentane or
cyclopentyl ethyl sulfoxide

methyl(phenyl)propylphosphine oxide

VIII. TRIVIAL AND TRADE NAMES, REGISTRY NUMBERS

ACD/Name to Structure uses ACD/Dictionary and an internal database of fundamental trivial structures to generate structures for trivial and trade names, various registry numbers (i.e., CAS Registry and EINECS numbers), drug codes, and others. The program also generates derivatives of database structures, for example, salts and esters.

New! The new version of ACD/Name to Structure treats more trivial and semisystematic names due to the updated ACD/Dictionary, which contains about 158,000 trivial names, registry numbers, and other names.

For example:

IX. NAME REPRESENTATION

IX.1. Enclosing marks

To ensure names are recognized, ACD/Name to Structure needs correct utilization of enclosing marks in accordance with Nomenclature conventions. Enclosing marks are recommended for any two or more level substituents, and to separate substituents of the same level when the locants are not used.

For example:   chloro(methyl)silane and (chloromethyl)silane

IX.2. Representation of special symbols

Although ACD/Name to Structure can recognize names with special symbols (Greek, Italicized letters, superscript locants), to type names into the dialog box, Greeks, superscripts, and arrows require special representation.

IX.2.1. Greek Letter Locants

Greek letter locants can be submitted in several ways:

β,φ-carotene

$b,$j-carotene
${b},${j}-carotene
beta,phi-carotene
.beta.,.phi.-carotene

IX.2.2. Superscripts

Superscript locants can be represented with use of symbols "~" and "^":

pentacyclo[6.4.0.0^2,7.0^3,6.0^9,12]dodecane

pentacyclo[6.4.0.0~2,7~.0~3,6~.0~9,12~]dodecane
pentacyclo[6.4.0.0^{2,7}.0^{3,6}.0^{9,12}]dodecane

IX.2.3. Arrows

Arrows in polysaccharide names can be submitted by using "->":

methyl α-D-glucopyranosyl-(1→3)-β-D-glucopyranosyl-(1→4)-β-D-
mannopyranoside

methyl $a-D-glucopyranosyl-(1->3)-$b-D-glucopyranosyl-(1->4)-$b-
D-mannopyranoside