SEQ2FUN

BioLiP

PDB CCD ID: IQP
Number of entries in BioLiP: 2
Chemical formula: C14 H17 N3 O2 S
InChI: InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1
InChIKey: BDVFVCGFMNCYPV-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
OpenEye OEToolkits 1.5.0CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3
CACTVS 3.341C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
ACDLabs 10.04O=S(=O)(c2c1ccncc1ccc2)N3C(C)CNCC3
OpenEye OEToolkits 1.5.0C[C@H]1CNCC[N@]1S(=O)(=O)c2cccc3c2ccnc3
Name:1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE;
H-7
ChEMBL: CHEMBL1233654
ZINC: ZINC000034800307
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).