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

A1IHJ

Summary

Name:	(1~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid
Formula:	C20 H19 Cl F3 N3 O4
Formal charge:	0
Formula weight:	457.831 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(1~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19ClF3N3O4/c1-20(2,24)8-27(14-5-11(21)12(22)6-13(14)23)15-7-25-16(18(26-15)31-3)17(28)9-4-10(9)19(29)30/h5-7,9-10H,4,8H2,1-3H3,(H,29,30)/t9-,10-/m0/s1
InChIKey	InChI	1.06	RVMWIVNHZMXEHS-UWVGGRQHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc(cnc1C(=O)[C@H]2C[C@@H]2C(O)=O)N(CC(C)(C)F)c3cc(Cl)c(F)cc3F
SMILES	CACTVS	3.385	COc1nc(cnc1C(=O)[CH]2C[CH]2C(O)=O)N(CC(C)(C)F)c3cc(Cl)c(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)[C@H]3C[C@@H]3C(=O)O)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)C3CC3C(=O)O)F

257629

PDB entries from 2026-08-05

PDB statistics

PDBj update info

Contact PDBj

numon