BioLiP

PDB

BioLiP

PDB CCD ID:

L9N

Number of entries in BioLiP:

Chemical formula:

C19 H20 N6 S

InChI:

InChI=1S/C19H20N6S/c1-12-2-4-13(5-3-12)8-16(20)11-21-19-25-24-18(26-19)14-6-7-17-15(9-14)10-22-23-17/h2-7,9-10,16H,8,11,20H2,1H3,(H,21,25)(H,22,23)/t16-/m0/s1

InChIKey:

XFEMJTFDPFGXFN-INIZCTEOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1nc(sc1c3ccc2nncc2c3)NCC(N)Cc4ccc(cc4)C
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N
CACTVS 3.370	Cc1ccc(C[C@H](N)CNc2sc(nn2)c3ccc4[nH]ncc4c3)cc1
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1)CC(CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N
CACTVS 3.370	Cc1ccc(C[CH](N)CNc2sc(nn2)c3ccc4[nH]ncc4c3)cc1

Name:

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

ZINC:

ZINC000064746696

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).