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

IE0

Summary

Name:	(5S)-5-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
Formula:	C19 H15 F3 N4 O2 S
Formal charge:	0
Formula weight:	420.408 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(5~{S})-5-methyl-1-(1~{H}-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H15F3N4O2S/c1-11-17(27)26(13-2-4-14(5-3-13)29-19(20,21)22)18(28)25(11)10-12-6-8-23-16-15(12)7-9-24-16/h2-9,11H,10H2,1H3,(H,23,24)/t11-/m0/s1
InChIKey	InChI	1.06	PTCXQJSTTBRBJQ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
SMILES	CACTVS	3.385	C[CH]1N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F

220472

PDB entries from 2024-05-29

PDB statistics

PDBj update info

Contact PDBj

numon