BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSD

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O2

InChI:

InChI=1S/C13H17N3O2/c1-9(8-18-3)14-13(17)12-10-6-4-5-7-11(10)16(2)15-12/h4-7,9H,8H2,1-3H3,(H,14,17)

InChIKey:

UFYNWTYMVOYUIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(COC)NC(=O)c1c2ccccc2n(n1)C
CACTVS 3.385	COC[CH](C)NC(=O)c1nn(C)c2ccccc12
OpenEye OEToolkits 3.1.0.0	C[C@@H](COC)NC(=O)c1c2ccccc2n(n1)C
CACTVS 3.385	COC[C@H](C)NC(=O)c1nn(C)c2ccccc12
ACDLabs 14.52	CC(COC)NC(=O)c1nn(C)c2ccccc21

Name:

N-[(2R)-1-methoxypropan-2-yl]-1-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).