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BioLiP

PDB CCD ID: VPX
Number of entries in BioLiP: 1
Chemical formula: C29 H33 F N2 O4
InChI: InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)NC1CCC2C(C1)CC3C(C2C=Cc4ccc(cn4)c5cccc(c5)F)C(OC3=O)C
CACTVS 3.370CCOC(=O)N[CH]1CC[CH]2[CH](C1)C[CH]3[CH]([CH](C)OC3=O)[CH]2C=Cc4ccc(cn4)c5cccc(F)c5
ACDLabs 12.01Fc1cccc(c1)c2ccc(nc2)\C=C\C4C3C(CC(NC(=O)OCC)CC3)CC5C(=O)OC(C45)C
OpenEye OEToolkits 1.7.6CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/c4ccc(cn4)c5cccc(c5)F)[C@H](OC3=O)C
CACTVS 3.370CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5
Name:ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate;
vorapaxar
ChEMBL: CHEMBL493982
DrugBank: DB09030
ZINC: ZINC000003925861
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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