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BioLiP Library

PDB CCD ID: 67X
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N2 O2 S
InChI: InChI=1S/C10H14N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-4,7,12H,5-6H2,1H3,(H2,11,13,14)/t7-/m1/s1
InChIKey: UVJPSTJAUUZEKC-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1Cc2cccc(c2NC1)S(=O)(=O)N
CACTVS 3.385C[CH]1CNc2c(C1)cccc2[S](N)(=O)=O
OpenEye OEToolkits 2.0.4C[C@@H]1Cc2cccc(c2NC1)S(=O)(=O)N
ACDLabs 12.01c12NCC(Cc1cccc2S(=O)(N)=O)C
CACTVS 3.385C[C@H]1CNc2c(C1)cccc2[S](N)(=O)=O
Name:(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
ZINC: ZINC000032627423
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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