Chemical Components in the PDB

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4D8 : Summary

Code

4D8

One-letter code

X

Molecule name

(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid

Synonyms

4alpha-carboxy-4beta-methyl-zymosterol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
OpenEye OEToolkits 1.7.6 (3S,4S,5R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxidanyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid

Formula

C29 H46 O3

Formal charge

0

Molecular weight

442.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CC\C=C(/C)C)CCC34)C
SMILES CACTVS 3.385 C[CH](CCC=C(C)C)[CH]1CC[CH]2C3=C(CC[C]12C)[C]4(C)CC[CH](O)[C](C)([CH]4CC3)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C(=O)O)O)C)C
Canonical SMILES CACTVS 3.385 C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@](C)([C@@H]4CC3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C

IUPAC InChI

InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1

IUPAC InChI key

MYWAIWDQTCHPTH-LJAIZBFVSA-N
4D8

wwPDB Information

Atom count

78 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-29

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned