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BioLiP

PDB CCD ID: MT5
Number of entries in BioLiP: 2
Chemical formula: C15 H30 N3 O4
InChI: InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-8-16-15-17-9-10-11(19)12(20)13(21)14(22)18(10)15/h10-14,19-22H,2-9H2,1H3,(H,16,17)/p+1/t10-,11-,12+,13-,14-/m1/s1
InChIKey: DGGJYTDCPYQDLL-RKQHYHRCSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCCCCCCC[NH+]=C1NCC2N1C(C(C(C2O)O)O)O
OpenEye OEToolkits 1.6.1CCCCCCCC\[NH+]=C\1/NC[C@H]2N1[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O
CACTVS 3.352CCCCCCCC[NH+]=C1NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
CACTVS 3.352CCCCCCCC[NH+]=C1NC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
ACDLabs 10.04OC2C1N(C(/NC1)=[NH+]\CCCCCCCC)C(O)C(O)C2O
Name:N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM
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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