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BioLiP

PDB CCD ID: GA7
Number of entries in BioLiP: 2
Chemical formula: C20 H32 N5 O13 P
InChI: InChI=1S/C20H32N5O13P/c1-7(2-9-12(28)14(30)15(31)17(36-9)8(27)3-26)38-39(33,34)35-4-10-13(29)16(32)20(37-10)25-6-24-11-18(21)22-5-23-19(11)25/h5-10,12-17,20,26-32H,2-4H2,1H3,(H,33,34)(H2,21,22,23)/t7-,8+,9+,10-,12-,13-,14-,15+,16-,17-,20-/m1/s1
InChIKey: KMYAQBXCNBRSNR-VHKXYEKJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CC1C(C(C(C(O1)C(CO)O)O)O)O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.6C[C@H](C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385C[CH](C[CH]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
ACDLabs 12.01O=P(O)(OC(CC1C(C(O)C(O)C(C(O)CO)O1)O)C)OCC2C(O)C(O)C(O2)n3cnc4c3ncnc4N
CACTVS 3.385C[C@H](C[C@@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
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)(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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