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BioLiP

PDB CCD ID: AG9
Number of entries in BioLiP: 0
Chemical formula: C14 H30 N7 O7 P
InChI: InChI=1S/C14H26N7O7P/c15-9-3-6-21(14(20-9)19-5-2-1-4-18-13(16)17)12-11(23)10(22)8(28-12)7-27-29(24,25)26/h3,6,8,10-12,22-23H,1-2,4-5,7H2,(H8,15,16,17,18,19,20,24,25,26)/t8-,10-,11-,12-/m1/s1
InChIKey: IIGUQJFGJGKMTR-HJQYOEGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=NC1N)NCCCCNC(N)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=NC1N)NCCCCNC(N)N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.370NC(N)NCCCCNC1=N[CH](N)C=CN1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.370NC(N)NCCCCNC1=N[C@@H](N)C=CN1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 12.01[O-]P([O-])(=O)OCC2OC([n+]1c(nc(N)cc1)NCCCCNC(=[NH2+])\N)C(O)C2O
Name:AGMATIDINE
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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