BioLiP

PDB

BioLiP

PDB CCD ID:

0KQ

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N4 O

InChI:

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:

SZDQNTKTWBPIBH-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 1.7.6	CN1C(=O)C(NC1=N)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4
CACTVS 3.370	CN1C(=N)N[C](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 1.7.6	[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4
ACDLabs 12.01	O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cnc2)c3)C4CC4)C

Name:

(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one

ChEMBL:

CHEMBL2011965

ZINC:

ZINC000035825062

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).