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BioLiP

PDB CCD ID: LI2
Number of entries in BioLiP: 1
Chemical formula: C26 H25 F N4 O2
InChI: InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)
InChIKey: HIUFYIOMUILESI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc2cc1c(cnc1cc2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
OpenEye OEToolkits 1.5.0c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5
CACTVS 3.341Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
Name:3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE
ChEMBL: CHEMBL365776
DrugBank: DB08091
ZINC: ZINC000003818635
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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