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Summary Geometry Related PDB entries

2VP

Summary

Name:	(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
Formula:	C21 H24 O2
Formal charge:	0
Formula weight:	308.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid
OpenEye OEToolkits	1.7.6	(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)\C=C(\C=C\C=C(/C=C2/c1cc(ccc1CCC2)C)C)C
InChI	InChI	1.03	InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,19-12+
InChIKey	InChI	1.03	TZMKYYXLMOFFMM-NDMWHMLYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(/C=C/C=C(C)\C=C1/CCCc2ccc(C)cc12)=C\C(O)=O
SMILES	CACTVS	3.385	CC(C=CC=C(C)C=C1CCCc2ccc(C)cc12)=CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc2c(c1)/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC2
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc2c(c1)C(=CC(=CC=CC(=CC(=O)O)C)C)CCC2

227111

数据于2024-11-06公开中

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