BioLiP

PDB

BioLiP

PDB CCD ID:

UO2

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O3 S

InChI:

InChI=1S/C18H21N5O3S/c1-11(19)18(24)20-13-7-8-16-15(10-13)17(22-21-16)12-5-4-6-14(9-12)27(25,26)23(2)3/h4-11H,19H2,1-3H3,(H,20,24)(H,21,22)/t11-/m0/s1

InChIKey:

HKVYLIVZRUYPKC-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](N)C(=O)Nc1ccc2n[nH]c(c3cccc(c3)[S](=O)(=O)N(C)C)c2c1
CACTVS 3.385	C[CH](N)C(=O)Nc1ccc2n[nH]c(c3cccc(c3)[S](=O)(=O)N(C)C)c2c1
OpenEye OEToolkits 2.0.7	CC(C(=O)Nc1ccc2c(c1)c([nH]n2)c3cccc(c3)S(=O)(=O)N(C)C)N
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)Nc1ccc2c(c1)c([nH]n2)c3cccc(c3)S(=O)(=O)N(C)C)N

Name:

(2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide

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).