SEQ2FUN

BioLiP

PDB CCD ID: PR2
Number of entries in BioLiP: 1
Chemical formula: C19 H17 N5 O3 S2
InChI: InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
InChIKey: PLXOQMHGHDZMSX-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1
CACTVS 3.341O=C1[C@H](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4
ACDLabs 10.04O=C3N(Cc2cc1ccncc1n2)CCC3NS(=O)(=O)c5sc4cccnc4c5
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc5ccncc5[nH]4)nc1
CACTVS 3.341O=C1[CH](CCN1Cc2[nH]c3cnccc3c2)N[S](=O)(=O)c4sc5cccnc5c4
Name:THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE;
RPR208707
ChEMBL: CHEMBL1235423
DrugBank: DB08426
ZINC: ZINC000003815573
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).