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BioLiP

PDB CCD ID: 0XU
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N7 O5
InChI: InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/b8-3+/t6-,7-,10+,11+,14+/m0/s1
InChIKey: YNKCTZQHSHSLNN-XVIGKWCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C=C1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(=CC(CCC(C(=O)O)N)N)O3)O)O)N
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)\C=C1\O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)\C=C3\OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](/C(=C\[C@H](CC[C@@H](C(=O)O)N)N)/O3)O)O)N
Name:(2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid
ZINC: ZINC000038896245
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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