BioLiP

PDB

BioLiP

PDB CCD ID:

TWL

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O2

InChI:

InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h6-7H,2-5H2,1H3,(H,11,12)/t7-/m1/s1

InChIKey:

OYSSLPZFSXHQEY-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)[CH]1CCc2[nH]ncc2C1
OpenEye OEToolkits 1.7.6	CCOC(=O)C1CCc2c(cn[nH]2)C1
OpenEye OEToolkits 1.7.6	CCOC(=O)[C@@H]1CCc2c(cn[nH]2)C1
CACTVS 3.385	CCOC(=O)[C@@H]1CCc2[nH]ncc2C1

Name:

ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE

ZINC:

ZINC000075945080

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).