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BioLiP

PDB CCD ID: YNO
Number of entries in BioLiP: 2
Chemical formula: C18 H16 Br Cl N6 O4 S2
InChI: InChI=1S/C18H16BrClN6O4S2/c1-29-16-14(26-5-10(24-25-26)17-23-13(20)7-31-17)15(28)11(6-27)30-18(16)32-12-2-8(19)4-22-9(12)3-21/h2,4-5,7,11,14-16,18,27-28H,6H2,1H3/t11-,14+,15+,16-,18-/m1/s1
InChIKey: MZSZXCMHHUHYMW-PTERYMMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC1C(C(C(OC1Sc2cc(cnc2C#N)Br)CO)O)n3cc(nn3)c4nc(cs4)Cl
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1Sc2cc(cnc2C#N)Br)CO)O)n3cc(nn3)c4nc(cs4)Cl
CACTVS 3.385CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)cnc4C#N
CACTVS 3.385CO[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)cnc4C#N
Name:5-bromanyl-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-chloranyl-1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-oxan-2-yl]sulfanyl-pyridine-2-carbonitrile
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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