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BioLiP

PDB CCD ID: GYG
Number of entries in BioLiP: 1
Chemical formula: C11 H22 N4 O8 S
InChI: InChI=1S/C11H22N4O8S/c1-4(17)14-8-5(15-11(12)13)2-7(24(20,21)22)23-10(8)9(19)6(18)3-16/h5-10,16,18-19H,2-3H2,1H3,(H,14,17)(H4,12,13,15)(H,20,21,22)/t5-,6+,7+,8+,9+,10+/m0/s1
InChIKey: SMAXKAOIZYKFEF-IHICSVBISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](C[CH](O[CH]1[CH](O)[CH](O)CO)[S](O)(=O)=O)NC(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\N[C@H]1C[C@H](O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)S(=O)(=O)O
OpenEye OEToolkits 2.0.6CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O)(=O)O)NC(=N)N
CACTVS 3.385CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(=O)=O)NC(N)=N
ACDLabs 12.01C1(CC(C(C(C(C(O)CO)O)O1)NC(C)=O)NC(\N)=N)S(=O)(=O)O
Name:(1R)-4-acetamido-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol;
(1R)-4-(acetylamino)-1,5-anhydro-3-carbamimidamido-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
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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