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BioLiP

PDB CCD ID: SK2
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N3 O6 S
InChI: InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
InChIKey: MFDBNNQUDZFSES-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc3ccccc3)NS(=O)(=O)O
CACTVS 3.341CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CNC(=O)C1Cc2ccc(cc2CN1C(=O)OCc3ccccc3)NS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)Nc1ccc3c(c1)CN(C(=O)OCc2ccccc2)C(C(=O)NC)C3
CACTVS 3.341CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OCc3ccccc3
Name:(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER
ChEMBL: CHEMBL1185001
DrugBank: DB08549
ZINC: ZINC000014952675
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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