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BioLiP

PDB CCD ID: R68
Number of entries in BioLiP: 2
Chemical formula: C33 H38 F N5 O4
InChI: InChI=1S/C33H38FN5O4/c1-33(2)14-4-16-37-30(33)23-10-11-26(40)27(28(23)34)29(41)20-6-8-21(9-7-20)31(42)38-24-5-3-15-36-19-25(24)39-32(43)22-12-17-35-18-13-22/h6-13,17-18,24-25,30,36-37,40H,3-5,14-16,19H2,1-2H3,(H,38,42)(H,39,43)/t24-,25-,30+/m1/s1
InChIKey: LLDRWTNKJQFSDC-KQZWIPHESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCCN[C@H]1c2ccc(c(c2F)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5)O)C
CACTVS 3.341CC1(C)CCCN[CH]1c2ccc(O)c(c2F)C(=O)c3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5
CACTVS 3.341CC1(C)CCCN[C@H]1c2ccc(O)c(c2F)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5
OpenEye OEToolkits 1.5.0CC1(CCCNC1c2ccc(c(c2F)C(=O)c3ccc(cc3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5)O)C
ACDLabs 10.04O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3c(O)ccc(c3F)C4NCCCC4(C)C
Name:N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAMIDE
ZINC: ZINC000014948570
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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