English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

CF1

Summary

Name:	2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid
Formula:	C15 H11 Cl F3 N O3
Formal charge:	0
Formula weight:	345.701 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid
OpenEye OEToolkits	1.5.0	2-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-5-methoxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc(cc2Nc1ccc(OC)cc1C(=O)O)C(F)(F)F
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O
SMILES	CACTVS	3.341	COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C15H11ClF3NO3/c1-23-9-3-5-12(10(7-9)14(21)22)20-13-6-8(15(17,18)19)2-4-11(13)16/h2-7,20H,1H3,(H,21,22)
InChIKey	InChI	1.03	FYBDCWMCUHIQSM-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon