BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPA

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O2

InChI:

InChI=1S/C15H16N4O2/c1-10-13-4-3-11(7-14(13)19(2)18-10)15(20)16-6-5-12-8-21-9-17-12/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)

InChIKey:

LIYDFYCGCLXSCX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cc1nn(C)c2cc(ccc12)C(=O)NCCc1cocn1
OpenEye OEToolkits 3.1.0.0	Cc1c2ccc(cc2n(n1)C)C(=O)NCCc3cocn3
CACTVS 3.385	Cn1nc(C)c2ccc(cc12)C(=O)NCCc3cocn3

Name:

1,3-dimethyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indazole-6-carboxamide

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).