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BioLiP

PDB CCD ID: ATA
Number of entries in BioLiP: 4
Chemical formula: C18 H30 N8 O6 S
InChI: InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1
InChIKey: WDLCRTLULMGVMR-QWRGUYRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNc1nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)C
OpenEye OEToolkits 1.5.0CCNc1nc(nc(n1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)NC(C)C
CACTVS 3.341CCNc1nc(NC(C)C)nc(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)n1
CACTVS 3.341CCNc1nc(NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)n1
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1nc(nc(n1)NC(C)C)NCC
Name:ATRAZINE GLUTATHIONE CONJUGATE
DrugBank: DB02146
ZINC: ZINC000012501645
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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