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BioLiP

PDB CCD ID: ZRV
Number of entries in BioLiP: 2
Chemical formula: C30 H28 F2 N4 O2
InChI: InChI=1S/C30H28F2N4O2/c1-2-3-13-33-29(37)21-12-9-18(14-25(21)31)22-15-23-27(16-26(22)32)34-17-24(30(38)36-20-10-11-20)28(23)35-19-7-5-4-6-8-19/h4-9,12,14-17,20H,2-3,10-11,13H2,1H3,(H,33,37)(H,34,35)(H,36,38)
InChIKey: DBDGLOMDGKMHIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(C(=O)NC4CC4)c3Nc5ccccc5
OpenEye OEToolkits 2.0.7CCCCNC(=O)c1ccc(cc1F)c2cc3c(cc2F)ncc(c3Nc4ccccc4)C(=O)NC5CC5
ACDLabs 12.01CCCCNC(=O)c1ccc(cc1F)c1cc2c(Nc3ccccc3)c(cnc2cc1F)C(=O)NC1CC1
Name:4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide
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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