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BioLiP

PDB CCD ID: 815
Number of entries in BioLiP: 1
Chemical formula: C21 H19 N5 O3 S2
InChI: InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1
CACTVS 3.341Nc1nccc2ccc(CN3CC[CH](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12
CACTVS 3.341Nc1nccc2ccc(CN3CC[C@H](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1
ACDLabs 10.04O=C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5sc4cccnc4c5
Name:THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE;
RPR208815
ChEMBL: CHEMBL316053
DrugBank: DB07261
ZINC: ZINC000018275342
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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