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BioLiP

PDB CCD ID: C6U
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl F N4 O S
InChI: InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
InChIKey: VVZZZUNCWSTIOI-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl
OpenEye OEToolkits 2.0.6C[C@]1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl
CACTVS 3.385C[C@]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
CACTVS 3.385C[C]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
Name:N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide
ChEMBL: CHEMBL2347211
ZINC: ZINC000034951408
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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