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

0KQ

Summary

Name:	(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
Formula:	C18 H17 Cl N4 O
Formal charge:	0
Formula weight:	340.807 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
OpenEye OEToolkits	1.7.6	(5R)-2-azanylidene-5-[3-(5-chloranylpyridin-3-yl)phenyl]-5-cyclopropyl-3-methyl-imidazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cnc2)c3)C4CC4)C
InChI	InChI	1.03	InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1
InChIKey	InChI	1.03	SZDQNTKTWBPIBH-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4
SMILES	CACTVS	3.370	CN1C(=N)N[C](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4
SMILES	OpenEye OEToolkits	1.7.6	CN1C(=O)C(NC1=N)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon