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BioLiP

PDB CCD ID: DT9
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N2 O4 S
InChI: InChI=1S/C12H18N2O4S/c1-8-10-7-12(18-3)11(17-2)6-9(10)4-5-14(8)19(13,15)16/h6-8H,4-5H2,1-3H3,(H2,13,15,16)/t8-/m0/s1
InChIKey: GUJQIHRSATWPQA-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc2CCN([CH](C)c2cc1OC)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(N)N2C(c1c(cc(OC)c(OC)c1)CC2)C
CACTVS 3.370COc1cc2CCN([C@@H](C)c2cc1OC)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0C[C@H]1c2cc(c(cc2CC[N@]1S(=O)(=O)N)OC)OC
OpenEye OEToolkits 1.7.0CC1c2cc(c(cc2CCN1S(=O)(=O)N)OC)OC
Name:(1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide
ZINC: ZINC000049110145
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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