BioLiP

PDB

BioLiP

PDB CCD ID:

HYM

Number of entries in BioLiP:

Chemical formula:

C11 H9 Cl2 N5 O2

InChI:

InChI=1S/C11H9Cl2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h16H,1-2H2,(H,15,19)(H3,14,17,18,20)/b6-3-

InChIKey:

WMIYIBXBFBOKCT-UTCJRWHESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	C1CNC(=O)c2c(c(c([nH]2)Cl)Cl)C1=C3C(=O)N=C(N3)N
CACTVS 3.385	NC1=NC(=O)C(N1)=C2CCNC(=O)c3[nH]c(Cl)c(Cl)c23
CACTVS 3.385	NC1=NC(=O)C(\N1)=C2/CCNC(=O)c3[nH]c(Cl)c(Cl)c23
ACDLabs 10.04	O=C3N=C(N/C3=C2\c1c(Cl)c(Cl)nc1C(=O)NCC2)N
OpenEye OEToolkits 1.7.5	C\1CNC(=O)c2c(c(c([nH]2)Cl)Cl)/C1=C\3/C(=O)N=C(N3)N

Name:

(4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE)-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8(1H)-ONE

ChEMBL:

CHEMBL1233473

ZINC:

ZINC000100505274

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).