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BioLiP

PDB CCD ID: XK0
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N2 O S
InChI: InChI=1S/C12H16N2OS/c1-12(7-8-16-11(13)14-12)9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3,(H2,13,14)/t12-/m0/s1
InChIKey: VKHSIJFRPDEMHV-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1(CCSC(=N1)N)c2ccc(cc2)OC
CACTVS 3.385COc1ccc(cc1)[C]2(C)CCSC(=N2)N
CACTVS 3.385COc1ccc(cc1)[C@]2(C)CCSC(=N2)N
OpenEye OEToolkits 1.9.2C[C@]1(CCSC(=N1)N)c2ccc(cc2)OC
ACDLabs 12.01N1=C(SCCC1(c2ccc(OC)cc2)C)N
Name:(4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
ZINC: ZINC000039221106
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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