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BioLiP

PDB CCD ID: U27
Number of entries in BioLiP: 2
Chemical formula: C24 H23 N7 O3 S2
InChI: InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1
InChIKey: JGTIIKRXHSZCBG-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(O[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
ACDLabs 12.01C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN(c4nnc(NC(Cc3ccccc3)=O)s4)C5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC[C@H](C3)Oc4nnc(s4)NC(=O)Cc5ccccc5
Name:2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
ChEMBL: CHEMBL3769701
ZINC: ZINC000653714964
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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