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BioLiP

PDB CCD ID: 15Y
Number of entries in BioLiP: 0
Chemical formula: C10 H13 N O3 S
InChI: InChI=1S/C10H13NO3S/c1-7-5-8-3-2-4-9(15(12,13)14)10(8)11-6-7/h2-4,7,11H,5-6H2,1H3,(H,12,13,14)/t7-/m0/s1
InChIKey: HDGVSYYMMRPVBX-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1Cc2cccc(c2NC1)S(=O)(=O)O
CACTVS 3.370C[CH]1CNc2c(C1)cccc2[S](O)(=O)=O
ACDLabs 12.01O=S(=O)(O)c1cccc2c1NCC(C2)C
OpenEye OEToolkits 1.7.6C[C@H]1Cc2cccc(c2NC1)S(=O)(=O)O
CACTVS 3.370C[C@@H]1CNc2c(C1)cccc2[S](O)(=O)=O
Name:(3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid
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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