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BioLiP

PDB CCD ID: 2HX
Number of entries in BioLiP: 1
Chemical formula: C23 H22 F3 N5 O2
InChI: InChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/t12-,16+,22+/m0/s1
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CN(CC(C1O)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F
CACTVS 3.385C[C@H]1CN(C[C@@H](N)[C@@H]1O)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
OpenEye OEToolkits 1.7.6C[C@H]1CN(C[C@H]([C@@H]1O)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F
ACDLabs 12.01Fc1cccc(F)c1c2nc(ccc2F)C(=O)Nc3cnccc3N4CC(C(O)C(N)C4)C
CACTVS 3.385C[CH]1CN(C[CH](N)[CH]1O)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
Name:N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
ChEMBL: CHEMBL3105022
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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