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BioLiP

PDB CCD ID: F5G
Number of entries in BioLiP: 1
Chemical formula: C18 H28 N4 O16 P2
InChI: InChI=1S/C18H28N4O16P2/c1-7-11(19-6-23)14(27)12(20-8(2)24)17(35-7)37-40(32,33)38-39(30,31)34-5-9-13(26)15(28)16(36-9)22-4-3-10(25)21-18(22)29/h3-4,6-7,9,11-17,26-28H,5H2,1-2H3,(H,19,23)(H,20,24)(H,30,31)(H,32,33)(H,21,25,29)/t7-,9+,11-,12+,13+,14-,15+,16+,17+/m0/s1
InChIKey: MNNFOPXYMSSSNV-XQDVVILDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC=O
CACTVS 3.385C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC=O
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC=O
CACTVS 3.385C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(C)=O)[CH](O)[CH]1NC=O
ACDLabs 12.01C(OP(OP(OC1C(NC(=O)C)C(C(NC=O)C(C)O1)O)(=O)O)(O)=O)C3C(C(C(N2C(NC(C=C2)=O)=O)O3)O)O
Name:
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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