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BioLiP

PDB CCD ID: 5H7
Number of entries in BioLiP: 1
Chemical formula: C24 H23 F3 N4 O
InChI: InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1
InChIKey: VRQXRVAKPDCRCI-ZNMIVQPWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C4(C)CC(N)CC(c3c(NC(c1nc(c(cc1)F)c2c(cccc2F)F)=O)cncc3)C4
OpenEye OEToolkits 1.9.2C[C@H]1C[C@H](C[C@H](C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F
CACTVS 3.385C[CH]1C[CH](N)C[CH](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
CACTVS 3.385C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F
OpenEye OEToolkits 1.9.2CC1CC(CC(C1)N)c2ccncc2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F
Name:N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
ChEMBL: CHEMBL3651966
DrugBank: DB14943
ZINC: ZINC000116907270
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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