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Summary Geometry Related PDB entries

HVJ

Summary

Name:	(1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
Formula:	C17 H22 O2
Formal charge:	0
Formula weight:	258.355 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
OpenEye OEToolkits	2.0.6	5-methyl-4-[(1~{R},6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(C)c(c(O)cc(c1)O)C2C(C(/C)=C)CCC(C)=C2
InChI	InChI	1.03	InChI=1S/C17H22O2/c1-10(2)14-6-5-11(3)7-15(14)17-12(4)8-13(18)9-16(17)19/h7-9,14-15,18-19H,1,5-6H2,2-4H3/t14-,15+/m0/s1
InChIKey	InChI	1.03	KDZOUSULXZNDJH-LSDHHAIUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=C)[C@@H]1CCC(=C[C@H]1c2c(C)cc(O)cc2O)C
SMILES	CACTVS	3.385	CC(=C)[CH]1CCC(=C[CH]1c2c(C)cc(O)cc2O)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O

218853

건을2024-04-24부터공개중

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