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BioLiP

PDB CCD ID: 6Z0
Number of entries in BioLiP: 1
Chemical formula: C18 H14 F3 N5 O2
InChI: InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
InChIKey: DVMUZHLUMHPCGZ-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C\1/N[C@](C(CO1)(F)F)(C)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
OpenEye OEToolkits 1.9.2CC1(C(COC(=N)N1)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
ACDLabs 12.01FC1(F)C(NC(=[N@H])OC1)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
CACTVS 3.385C[C]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
CACTVS 3.385C[C@@]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Name:N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
ChEMBL: CHEMBL2347215
ZINC: ZINC000095602954
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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