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BioLiP

PDB CCD ID: L9N
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01n1nc(sc1c3ccc2nncc2c3)NCC(N)Cc4ccc(cc4)C
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N
CACTVS 3.370Cc1ccc(C[C@H](N)CNc2sc(nn2)c3ccc4[nH]ncc4c3)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)CC(CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N
CACTVS 3.370Cc1ccc(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, Peter L 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).

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