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BioLiP

PDB CCD ID: ROF
Number of entries in BioLiP: 8
Chemical formula: C17 H14 Cl2 F2 N2 O3
InChI: InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F
ACDLabs 10.04Clc3c(NC(=O)c2ccc(OC(F)F)c(OCC1CC1)c2)c(Cl)cnc3
Name:3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE;
ROFLUMILAST
ChEMBL: CHEMBL193240
DrugBank: DB01656
ZINC: ZINC000000592419
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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