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Summary Geometry Related PDB entries

484

Summary

Name:	3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
Formula:	C31 H40 O3
Formal charge:	0
Formula weight:	460.648 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
OpenEye OEToolkits	1.7.6	3-[4-[5-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-2-methyl-phenyl]-3-propyl-phenyl]pentan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCc1cc(ccc1CO)CCc3ccc(c(c2ccc(cc2CCC)C(O)(CC)CC)c3)C
InChI	InChI	1.03	InChI=1S/C31H40O3/c1-5-8-25-19-28(31(34,6-2)7-3)15-16-29(25)30-18-24(10-9-22(30)4)12-11-23-13-14-26(20-32)27(17-23)21-33/h9-10,13-19,32-34H,5-8,11-12,20-21H2,1-4H3
InChIKey	InChI	1.03	ONKMRBXENJVARV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
SMILES	CACTVS	3.370	CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)CO)C(CC)(CC)O
SMILES	OpenEye OEToolkits	1.7.6	CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)CO)C(CC)(CC)O

219140

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