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BioLiP

PDB CCD ID: YMA
Number of entries in BioLiP: 1
Chemical formula: C18 H33 N5 O8 S2
InChI: InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
InChIKey: MRDWXQKAAKNXSP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCCS)CN(CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O
OpenEye OEToolkits 1.5.0C(CS)NC(=O)CN(CCN(CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS
Name:7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENTAAZA-1,19-DITHIANONADECANE
DrugBank: DB04229
ZINC: ZINC000022921413
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)(download the PDF file).
  • 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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