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BioLiP Library

PDB CCD ID: I08
Number of entries in BioLiP: 1
Chemical formula: C28 H28 F N3 O4
InChI: InChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1
InChIKey: QXALMENQPNPILV-ANFMQWFKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)\C=C\[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)C=CC3CCCNCC3NC(=O)c4ccncc4)O
ACDLabs 10.04Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)\C=C\C4CCCNCC4NC(=O)c3ccncc3
CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(\C=C\[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)cc2
CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(C=C[CH]3CCCNC[CH]3NC(=O)c4ccncc4)cc2
Name:(3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE
ChEMBL: CHEMBL283457
ZINC: ZINC000013559692
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)(download the PDF file).
  • 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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