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Summary Geometry Related PDB entries

A1BWR

Summary

Name:	(2~5~R)-2~3~,2~3~,2~5~-trimethyl-2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~H-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diol
Formula:	C21 H26 O2
Formal charge:	0
Formula weight:	310.43 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2~5~R)-2~3~,2~3~,2~5~-trimethyl-2~3~,2~4~,2~5~,2~6~-tetrahydro-2~2~H-[1~1~,2~1~:2~1~,3~1~-terphenyl]-1~4~,3~4~-diol
OpenEye OEToolkits	3.1.0.0	4-[(5~{R})-1-(4-hydroxyphenyl)-3,3,5-trimethyl-cyclohexyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1(C)CC(C)CC(C1)(c1ccc(O)cc1)c1ccc(O)cc1
InChI	InChI	1.06	InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3/t15-/m1/s1
InChIKey	InChI	1.06	UMPGNGRIGSEMTC-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CC(C)(C)CC(C1)(c2ccc(O)cc2)c3ccc(O)cc3
SMILES	CACTVS	3.385	C[CH]1CC(C)(C)CC(C1)(c2ccc(O)cc2)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CC(CC(C1)(c2ccc(cc2)O)c3ccc(cc3)O)(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CC(CC(C1)(c2ccc(cc2)O)c3ccc(cc3)O)(C)C

250835

PDB entries from 2026-03-18

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