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BioLiP

PDB CCD ID: URU
Number of entries in BioLiP: 0
Chemical formula: C20 H26 N5 O14 P
InChI: InChI=1S/C20H26N5O14P/c26-11-1-3-24(19(32)22-11)17-14(29)8(10(39-17)7-37-40(34,35)36)5-13(28)21-6-9-15(30)16(31)18(38-9)25-4-2-12(27)23-20(25)33/h1-4,8-10,14-18,29-31H,5-7H2,(H,21,28)(H,22,26,32)(H,23,27,33)(H2,34,35,36)/t8-,9-,10-,14-,15-,16-,17-,18-/m1/s1
InChIKey: WKTKVGCYUSOTBH-VKGBBMGNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C=CC(=O)NC1=O)C(O)C2CC(=O)NCC4OC(N3C(=O)NC(=O)C=C3)C(O)C4O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)CC(=O)NCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CNC(=O)C[CH]2[CH](O)[CH](O[CH]2CO[P](O)(O)=O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CNC(=O)C[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O
Name:
ZINC: ZINC000098209510
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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