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Summary Geometry Related PDB entries

VC1

Summary

Name:	methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate
Formula:	C23 H20 Cl F O4
Formal charge:	0
Formula weight:	414.854 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3)F)C(OC)=O
InChI	InChI	1.03	InChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3
InChIKey	InChI	1.03	IJGOZBLFBZMVDS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccc(F)cc3
SMILES	CACTVS	3.385	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccc(cc3)F)Cl)O)O
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccc(cc3)F)Cl)O)O

239149

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