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BioLiP

PDB CCD ID: URJ
Number of entries in BioLiP: 2
Chemical formula: C23 H22 F N5 O
InChI: InChI=1S/C23H22FN5O/c1-15-25-13-10-21(26-15)29-14-2-3-18-19(29)8-9-20(27-18)23(11-12-23)28-22(30)16-4-6-17(24)7-5-16/h4-10,13H,2-3,11-12,14H2,1H3,(H,28,30)
InChIKey: KKAMMYSFTPLTDH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c5(ccc(C(=O)NC1(CC1)c2ccc3c(n2)CCCN3c4ccnc(n4)C)cc5)F
OpenEye OEToolkits 2.0.7Cc1nccc(n1)N2CCCc3c2ccc(n3)C4(CC4)NC(=O)c5ccc(cc5)F
CACTVS 3.385Cc1nccc(n1)N2CCCc3nc(ccc23)C4(CC4)NC(=O)c5ccc(F)cc5
Name:4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
ChEMBL: CHEMBL4859249
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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