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BioLiP

PDB CCD ID: DOW
Number of entries in BioLiP: 24
Chemical formula: C20 H36 N5 O11 P
InChI: InChI=1S/C20H36N5O11P/c1-7-14(26)9(8(3-25-7)6-34-37(31,32)33)4-24-5-12-16(28)17(29)13(23)20(35-12)36-19-11(22)2-10(21)15(27)18(19)30/h3,10-13,15-20,24,26-30H,2,4-6,21-23H2,1H3,(H2,31,32,33)/t10-,11+,12-,13-,15+,16-,17-,18-,19-,20-/m1/s1
InChIKey: YAANPRCSTYUZOJ-GMRNZWOESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OP(O)(=O)OCc1c(c(O)c(C)nc1)CNCC2C(O)C(C(C(O2)OC3C(C(C(CC3N)N)O)O)N)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC[CH]2O[CH](O[CH]3[CH](N)C[CH](N)[CH](O)[CH]3O)[CH](N)[CH](O)[CH]2O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNCC2C(C(C(C(O2)OC3C(CC(C(C3O)O)N)N)N)O)O)O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O)O)O
Name:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside
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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