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BioLiP Library

PDB CCD ID: 0YQ
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N5 O11
InChI: InChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1
InChIKey: YIXIGZCQDCRABL-KNCOVGOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)O)O
CACTVS 3.370O[C@@H]1[C@H](O)[C@H](O[C@H]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1N2C=CC(=O)NC2=O)C(=O)NCCNC(=O)CN(CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)C(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)O)O
ACDLabs 12.01O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)C2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
Name:2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name)
ZINC: ZINC000095920633
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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