BioLiP Library

BioLiP Library

PDB CCD ID:

3JD

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O

InChI:

InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1

InChIKey:

PCHKPVIQAHNQLW-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4
CACTVS 3.385	NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[C@@H]4CCCNC4
OpenEye OEToolkits 1.7.6	c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCCNC4
CACTVS 3.385	NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[CH]4CCCNC4
ACDLabs 12.01	O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N

Name:

2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide;
Niraparib

ChEMBL:

CHEMBL1094636

DrugBank:

DB11793

ZINC:

ZINC000043206370

Reference:

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

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