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BioLiP Library

PDB CCD ID: AKM
Number of entries in BioLiP: 1
Chemical formula: C17 H29 N3 O14 P2
InChI: InChI=1S/C17H29N3O14P2/c1-8-6-20(15(23)19-14(8)22)12-4-10(21)11(32-12)7-30-35(26,27)34-36(28,29)33-13-5-16(3,18)17(24,25)9(2)31-13/h6,9-13,21,24-25H,4-5,7,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,22,23)/t9-,10+,11-,12-,13-,16+/m1/s1
InChIKey: GACNZVKWDHTCBB-HHMBNNFFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH]1O[CH](C[C](C)(N)C1(O)O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O
OpenEye OEToolkits 1.7.6CC1C(C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)(C)N)(O)O
OpenEye OEToolkits 1.7.6C[C@@H]1C([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N)(O)O
ACDLabs 12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)(O)C(N)(C3)C)C)O)O)C
CACTVS 3.370C[C@H]1O[C@@H](C[C@](C)(N)C1(O)O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O
Name:[(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate;
dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose (hydrated at C4)
ZINC: ZINC000098208659
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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