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

IVK

Summary

Name:	(3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE
Formula:	C25 H21 Cl F4 N4 O3
Formal charge:	0
Formula weight:	536.906 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide
OpenEye OEToolkits	1.6.1	(1S,3R,4R)-N'-(4-chlorophenyl)-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)CN4CC(C(=O)Nc1ccc(Cl)cc1)C(C(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)C4
SMILES_CANONICAL	CACTVS	3.352	Fc1cc(ccc1NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(Cl)cc3)CC(F)(F)F)N4C=CC=CC4=O
SMILES	CACTVS	3.352	Fc1cc(ccc1NC(=O)[CH]2CN(C[CH]2C(=O)Nc3ccc(Cl)cc3)CC(F)(F)F)N4C=CC=CC4=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)CC(F)(F)F)Cl
SMILES	OpenEye OEToolkits	1.6.1	c1cc(ccc1NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)CC(F)(F)F)Cl
InChI	InChI	1.03	InChI=1S/C25H21ClF4N4O3/c26-15-4-6-16(7-5-15)31-23(36)18-12-33(14-25(28,29)30)13-19(18)24(37)32-21-9-8-17(11-20(21)27)34-10-2-1-3-22(34)35/h1-11,18-19H,12-14H2,(H,31,36)(H,32,37)/t18-,19-/m0/s1
InChIKey	InChI	1.03	TYMJFUUUNPEDQB-OALUTQOASA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon