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Summary Geometry Related PDB entries

A1AVC

Summary

Name:	vitamin K1 hydroquinone
Synonyms:	2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol
Formula:	C31 H48 O2
Formal charge:	0
Formula weight:	452.712 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol
OpenEye OEToolkits	2.0.7	2-methyl-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)CCCC(C)CCCC(C)CCCC(\C)=C\Cc1c(C)c(O)c2ccccc2c1O
InChI	InChI	1.06	InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey	InChI	1.06	BUFJIHPUGZHTHL-NKFFZRIASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/Cc1c(C)c(O)c2ccccc2c1O
SMILES	CACTVS	3.385	CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCc1c(C)c(O)c2ccccc2c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c2ccccc2c1O)O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c2ccccc2c1O)O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C

247536

PDB entries from 2026-01-14

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