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Summary Geometry Related PDB entries

ZYD

Summary

Name:	(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Formula:	C27 H44 O3
Formal charge:	0
Formula weight:	416.636 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)
OpenEye OEToolkits	1.7.0	(1R,3S,5Z)-5-[(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyl-octyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC3C(=C)\C(=C/C=C1\CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3
SMILES_CANONICAL	CACTVS	3.370	CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
SMILES	CACTVS	3.370	CC(C)(O)CCCCCC[C]12CCC[CH]1C(CCC2)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(CCCCCC[C@@]12CCC[C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CCC2)O
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(CCCCCCC12CCCC1C(=CC=C3CC(CC(C3=C)O)O)CCC2)O
InChI	InChI	1.03	InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1
InChIKey	InChI	1.03	FJGYNKGWOKETAA-AXVRRUDCSA-N

222926

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