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Summary Geometry Related PDB entries

ILH

Summary

Name:	2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID
Formula:	C20 H10 F7 N O4
Formal charge:	0
Formula weight:	461.287 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{[2,3,5,6-tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopenta-1,3-diene-1-carboxylic acid
OpenEye OEToolkits	1.5.0	2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopenta-1,3-diene-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)C=CC3
SMILES_CANONICAL	CACTVS	3.341	OC(=O)C1=C(C=CC1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3cccc(OC(F)(F)F)c3
SMILES	CACTVS	3.341	OC(=O)C1=C(C=CC1)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3cccc(OC(F)(F)F)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)OC(F)(F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C(CC=C3)C(=O)O)F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)OC(F)(F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C(CC=C3)C(=O)O)F)F
InChI	InChI	1.03	InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
InChIKey	InChI	1.03	ULMUPVXFUDHRGH-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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