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BioLiP

PDB CCD ID: WBT
Number of entries in BioLiP: 1
Chemical formula: C26 H25 F N4 O2
InChI: InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
InChIKey: CPFBZMFUCGHBAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
CACTVS 3.341Fc1cc(cc(c1)C(=O)Nc2ccc3ccn(CCc4ccncc4)c3c2)N5CCOCC5
OpenEye OEToolkits 1.5.0c1cc(cc2c1ccn2CCc3ccncc3)NC(=O)c4cc(cc(c4)F)N5CCOCC5
Name:3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
ChEMBL: CHEMBL193264
DrugBank: DB08730
ZINC: ZINC000013607796
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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