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BioLiP Library

PDB CCD ID: 4VE
Number of entries in BioLiP: 1
Chemical formula: C24 H20 F N5 O2
InChI: InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1
InChIKey: YLTBELFOTTYXRF-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)C(C)Nc4nc5cc(ccc5o4)F
CACTVS 3.385C[C@H](Nc1oc2ccc(F)cc2n1)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3
ACDLabs 12.01CC(Nc1oc2c(n1)cc(cc2)F)c5ccc(C)c(NC(=O)c4n3c(cccc3)nc4)c5
OpenEye OEToolkits 1.9.2Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)[C@H](C)Nc4nc5cc(ccc5o4)F
Name:N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
ChEMBL: CHEMBL3608791
ZINC: ZINC000220945800
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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