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Summary

Name:	4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid
Synonyms:	4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
Formula:	C16 H8 Cl F5 N2 O5
Formal charge:	0
Formula weight:	438.69 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
OpenEye OEToolkits	1.5.0	4-[(2-chloro-4,5-difluoro-phenyl)carbonylcarbamoylamino]-3-(trifluoromethoxy)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F
SMILES_CANONICAL	CACTVS	3.341	OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1
SMILES	CACTVS	3.341	OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F
InChI	InChI	1.03	InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
InChIKey	InChI	1.03	NWQGDIBCFLDHDO-UHFFFAOYSA-N

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PDB entries from 2024-07-17

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