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BioLiP Library

PDB CCD ID: 9E0
Number of entries in BioLiP: 3
Chemical formula: C12 H11 N O2 S
InChI: InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1
InChIKey: DKHFLDXCKWDVMF-UPONEAKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O
CACTVS 3.385C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O
OpenEye OEToolkits 2.0.6CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O
OpenEye OEToolkits 2.0.6C[C@H]1c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O
Name:(5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
ChEMBL: CHEMBL320316
ZINC: ZINC000013480036
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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