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BioLiP

PDB CCD ID: QA4
Number of entries in BioLiP: 8
Chemical formula: C19 H25 N7 O3 S2
InChI: InChI=1S/C19H25N7O3S2/c27-14(9-11-1-2-11)20-16-22-24-18(30-16)26-7-5-13(6-8-26)29-19-25-23-17(31-19)21-15(28)10-12-3-4-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28)
InChIKey: JHCGNAVCXZTYNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)CC5CC5
ACDLabs 12.01N(C(CC1CC1)=O)c5nnc(OC4CCN(c2sc(nn2)NC(CC3CC3)=O)CC4)s5
CACTVS 3.385O=C(CC1CC1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn4)nn2
Name:2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
ChEMBL: CHEMBL3769897
ZINC: ZINC000653697664
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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