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BioLiP

PDB CCD ID: IQU
Number of entries in BioLiP: 6
Chemical formula: C11 H13 N3 O2 S
InChI: InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCN
CACTVS 3.341NCCN[S](=O)(=O)c1cccc2cnccc12
ACDLabs 10.04O=S(=O)(c1cccc2c1ccnc2)NCCN
Name:N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE
ChEMBL: CHEMBL344314
ZINC: ZINC000002149990
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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