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BioLiP

PDB CCD ID: 34T
Number of entries in BioLiP: 0
Chemical formula: C10 H13 N O2 S
InChI: InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1
InChIKey: VVVJJANGXMGMGC-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH]1CNc2c(C1)cccc2[SH](=O)=O
OpenEye OEToolkits 1.6.1CC1Cc2cccc(c2NC1)S(=O)=O
OpenEye OEToolkits 1.6.1C[C@@H]1Cc2cccc(c2NC1)S(=O)=O
CACTVS 3.352C[C@H]1CNc2c(C1)cccc2[SH](=O)=O
Name:(3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline
DrugBank: DB07016
ZINC: ZINC000053683775
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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