BioLiP

PDB

BioLiP

PDB CCD ID:

L9M

Number of entries in BioLiP:

Chemical formula:

C20 H22 N6 S

InChI:

InChI=1S/C20H22N6S/c1-12-3-5-14(6-4-12)9-16(21)11-22-20-26-25-19(27-20)15-7-8-18-17(10-15)13(2)23-24-18/h3-8,10,16H,9,11,21H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1

InChIKey:

RJESZRNJZYVXEA-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)CC(CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N
CACTVS 3.352	Cc1ccc(C[C@H](N)CNc2sc(nn2)c3ccc4[nH]nc(C)c4c3)cc1
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N
CACTVS 3.352	Cc1ccc(C[CH](N)CNc2sc(nn2)c3ccc4[nH]nc(C)c4c3)cc1

Name:

(2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine

ZINC:

ZINC000035967385

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).