BioLiP

PDB

BioLiP

PDB CCD ID:

OBX

Number of entries in BioLiP:

Chemical formula:

C14 H27 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)/p+1/t8-,10-,11-,12-/m1/s1

InChIKey:

IIGUQJFGJGKMTR-HJQYOEGKSA-O

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NCCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7	c1c[n+](c(nc1N)NCCCCNC(=N)N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.385	NC(=N)NCCCCNc1nc(N)cc[n+]1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7	[H]/N=C(\N)/NCCCCNc1nc(cc[n+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N

Name:

[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
agmatidine

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).