BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSR

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O2

InChI:

InChI=1S/C13H15N3O2/c1-16-11-5-3-2-4-9(11)12(15-16)13(18)14-10-6-8(10)7-17/h2-5,8,10,17H,6-7H2,1H3,(H,14,18)/t8-,10-/m1/s1

InChIKey:

KPYFSQUXIWVGBB-PSASIEDQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C(=O)N[CH]2C[CH]2CO)c3ccccc13
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NC3CC3CO
ACDLabs 14.52	OCC1CC1NC(=O)c1nn(C)c2ccccc21
CACTVS 3.385	Cn1nc(C(=O)N[C@H]2C[C@H]2CO)c3ccccc13
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)C(=O)N[C@H]3C[C@H]3CO

Name:

N-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-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).