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BioLiP

PDB CCD ID: MMF
Number of entries in BioLiP: 2
Chemical formula: C17 H29 N3 O14 P2
InChI: InChI=1S/C17H29N3O14P2/c1-7-5-20(17(25)19-15(7)24)11-4-9(21)10(32-11)6-30-35(26,27)34-36(28,29)33-16-14(23)12(18-3)13(22)8(2)31-16/h5,8-14,16,18,21-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1
InChIKey: CDWXXXLIBVLVLM-KYQZRJCOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C
OpenEye OEToolkits 1.7.6CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)NC)O
CACTVS 3.385CN[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O
OpenEye OEToolkits 1.7.6C[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[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC)O
CACTVS 3.385CN[C@H]1[C@@H](O)[C@@H](C)O[C@H](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)[C@@H]1O
Name:dTDP-3-N-methylamino-3,6-dideoxygalactose
ZINC: ZINC000098209183
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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