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BioLiP

PDB CCD ID: PR1
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N5 O4 S2
InChI: InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1
InChIKey: PQJGWYQPOHCEDO-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)c1ccc(O)c(CN2CC[CH](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1
ACDLabs 10.04O=C2N(Cc1cc(C(=[N@H])N)ccc1O)CCC2NS(=O)(=O)c4sc3cccnc3c4
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1
CACTVS 3.341NC(=N)c1ccc(O)c(CN2CC[C@H](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1
Name:4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLAMINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE;
RPR131247
ChEMBL: CHEMBL330572
DrugBank: DB02744
ZINC: ZINC000003873901
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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