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BioLiP

PDB CCD ID: L11
Number of entries in BioLiP: 1
Chemical formula: C23 H25 Cl F N3 O3
InChI: InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1
InChIKey: YQJVDUKATDECHF-ICSRJNTNSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1COc2cccnc2)NC(=O)C4=CC(F)CC(N3CCOCC3)C4
CACTVS 3.341F[CH]1C[CH](CC(=C1)C(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)N4CCOCC4
CACTVS 3.341F[C@@H]1C[C@H](CC(=C1)C(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)N4CCOCC4
OpenEye OEToolkits 1.5.0c1cc(cnc1)OCc2cc(ccc2Cl)NC(=O)C3=CC(CC(C3)N4CCOCC4)F
Name:N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
DrugBank: DB08068
ZINC: ZINC000033295973
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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