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BioLiP

PDB CCD ID: 160
Number of entries in BioLiP: 2
Chemical formula: C20 H24 N2 O8 S5
InChI: InChI=1S/C20H24N2O8S5/c1-13(23)16(11-18(24)25)22-35(29,30)15-5-3-4-14(10-15)12-32-31-9-8-21-20(26)17-6-7-19(33-17)34(2,27)28/h3-7,10,16,22H,8-9,11-12H2,1-2H3,(H,21,26)(H,24,25)/t16-/m0/s1
InChIKey: VIJJMTFSKSTKFB-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1cccc(c1)CSSCCNC(=O)c2ccc(s2)S(=O)(=O)C
CACTVS 3.341CC(=O)[CH](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1
ACDLabs 10.04O=C(c1sc(cc1)S(=O)(=O)C)NCCSSCc2cccc(c2)S(=O)(=O)NC(C(=O)C)CC(=O)O
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)O)NS(=O)(=O)c1cccc(c1)CSSCCNC(=O)c2ccc(s2)S(=O)(=O)C
CACTVS 3.341CC(=O)[C@H](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1
Name:3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID
ZINC: ZINC000015821976
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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