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Summary Geometry Related PDB entries

03L

Summary

Name:	2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
Formula:	C21 H14 Cl3 N O3 S
Formal charge:	0
Formula weight:	466.765 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
OpenEye OEToolkits	1.7.2	2-[[2-chloranyl-6-(2,4-dichlorophenyl)sulfanyl-phenyl]methylcarbamoyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O
InChI	InChI	1.03	InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
InChIKey	InChI	1.03	HLWGMGIORMMWMJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl
SMILES	CACTVS	3.370	OC(=O)c1ccccc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O

218500

PDB entries from 2024-04-17

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