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BioLiP

PDB CCD ID: IN8
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N4 O3 S2
InChI: InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1
InChIKey: AWAKNMKLVLWIIQ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)N[C@H](CC(=O)Nc2nnc(s2)S)c3ccccc3
CACTVS 3.341Sc1sc(NC(=O)C[CH](NC(=O)OCc2ccccc2)c3ccccc3)nn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)NC(CC(=O)Nc2nnc(s2)S)c3ccccc3
ACDLabs 10.04O=C(Nc1nnc(S)s1)CC(c2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341Sc1sc(NC(=O)C[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)nn1
Name:[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER;
PNU-141803
DrugBank: DB07987
ZINC: ZINC000006475185
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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