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BioLiP

PDB CCD ID: DGB
Number of entries in BioLiP: 9
Chemical formula: C24 H29 N3 O2
InChI: InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3cccnc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)/C=C/c3cccnc3
CACTVS 3.385O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)C=Cc3cccnc3
ACDLabs 12.01O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3
CACTVS 3.385O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3
Name:(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide;
FK-866
ChEMBL: CHEMBL566757
DrugBank: DB12731
ZINC: ZINC000003828115
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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