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Summary Geometry Related PDB entries

VC5

Summary

Name:	methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Formula:	C23 H21 Cl O4
Formal charge:	0
Formula weight:	396.863 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
OpenEye OEToolkits	2.0.6	methyl 3-chloranyl-4,6-bis(oxidanyl)-2-[2-[2-(phenylmethyl)phenyl]ethyl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc3cc(O)c(Cl)c(CCc1c(cccc1)Cc2ccccc2)c3C(OC)=O
InChI	InChI	1.03	InChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3
InChIKey	InChI	1.03	RHHYIPFMHURXDZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccccc3
SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccccc3)Cl)O)O
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccccc3)Cl)O)O

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