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BioLiP

PDB CCD ID: 5KU
Number of entries in BioLiP: 0
Chemical formula: C18 H31 N5 O10
InChI: InChI=1S/C18H31N5O10/c1-9(25)22-13-10(23-17(19)20)7-12(16(27)28)32-15(13)14(11(26)8-24)33-18(29)21-3-4-31-6-5-30-2/h7,10-11,13-15,24,26H,3-6,8H2,1-2H3,(H,21,29)(H,22,25)(H,27,28)(H4,19,20,23)/t10-,11+,13+,14-,15-/m1/s1
InChIKey: BQFYPGHOUKTECI-ZVJHWVFESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C=C(OC1C(C(CO)O)OC(=O)NCCOCCOC)C(=O)O)N=C(N)N
OpenEye OEToolkits 1.9.2CC(=O)N[C@H]1[C@@H](C=C(O[C@H]1[C@@H]([C@H](CO)O)OC(=O)NCCOCCOC)C(=O)O)N=C(N)N
CACTVS 3.385COCCOCCNC(=O)O[CH]([CH](O)CO)[CH]1OC(=C[CH](N=C(N)N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01COCCOCCNC(=O)OC(C1C(C(\N=C(\N)N)C=C(O1)C(O)=O)NC(=O)C)C(CO)O
CACTVS 3.385COCCOCCNC(=O)O[C@H]([C@@H](O)CO)[C@@H]1OC(=C[C@@H](N=C(N)N)[C@@H]1NC(C)=O)C(O)=O
Name:(6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-enonic acid
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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