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BioLiP

PDB CCD ID: PUP
Number of entries in BioLiP: 1
Chemical formula: C14 H22 N2 O15 P2
InChI: InChI=1S/C14H22N2O15P2/c17-3-7-11(6(18)4-27-7)31-33(25,26)28-5-8-12(30-32(22,23)24)10(20)13(29-8)16-2-1-9(19)15-14(16)21/h1-2,6-8,10-13,17-18,20H,3-5H2,(H,25,26)(H,15,19,21)(H2,22,23,24)/t6-,7+,8+,10+,11-,12+,13+/m0/s1
InChIKey: CTEYAHSJKMGMOL-HHUJUQMJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1OC[C@H](O)[C@@H]1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6C1C(C(C(O1)CO)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)O)O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)O)O
CACTVS 3.385OC[CH]1OC[CH](O)[CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)N3C=CC(=O)NC3=O
ACDLabs 12.01O=P(OC1C(O)COC1CO)(O)OCC3OC(N2C(=O)NC(=O)C=C2)C(O)C3OP(=O)(O)O
Name:
ZINC: ZINC000098209323
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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