BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQY

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O

InChI:

InChI=1S/C19H20N4O/c1-23-17-9-5-4-8-16(17)18(22-23)19(24)21-12-15-10-13-6-2-3-7-14(13)11-20-15/h2-9,15,20H,10-12H2,1H3,(H,21,24)/t15-/m0/s1

InChIKey:

FCRASUWOKLJVQY-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(NCC1Cc2ccccc2CN1)c1nn(C)c2ccccc21
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NCC3Cc4ccccc4CN3
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NC[C@@H]3Cc4ccccc4CN3
CACTVS 3.385	Cn1nc(C(=O)NC[C@@H]2Cc3ccccc3CN2)c4ccccc14
CACTVS 3.385	Cn1nc(C(=O)NC[CH]2Cc3ccccc3CN2)c4ccccc14

Name:

1-methyl-N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-3-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).