SEQ2FUN

BioLiP

PDB CCD ID: 81A
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N3 O7 S2
InChI: InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
InChIKey: FXPLUZROHGTSCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NOCC1(CC1)COc2cc(cc(c2)OS(=O)(=O)c3ccccc3S(=O)(=O)C)C
ACDLabs 10.04O=S(=O)(c1ccccc1S(=O)(=O)Oc3cc(cc(OCC2(CONC(=[N@H])N)CC2)c3)C)C
OpenEye OEToolkits 1.5.0[H]N=C(N)NOCC1(CC1)COc2cc(cc(c2)OS(=O)(=O)c3ccccc3S(=O)(=O)C)C
CACTVS 3.341Cc1cc(OCC2(CC2)CONC(N)=N)cc(O[S](=O)(=O)c3ccccc3[S](C)(=O)=O)c1
Name:2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER
ChEMBL: CHEMBL36040
ZINC: ZINC000029317237
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).