BioLiP

PDB

BioLiP

PDB CCD ID:

LG7

Number of entries in BioLiP:

Chemical formula:

C17 H13 N3 O3

InChI:

InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1

InChIKey:

NHBIWLQQJPSMNP-CABCVRRESA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34
ACDLabs 10.04	N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(ccc2N3C(=O)[C@@H]4[C@@H](CCN4C3=O)O)C#N
CACTVS 3.341	O[CH]1CCN2[CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N

Name:

4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE

ChEMBL:

CHEMBL425646

DrugBank:

DB08087

ZINC:

ZINC000014967191

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).