BioLiP

PDB

BioLiP

PDB CCD ID:

EQJ

Number of entries in BioLiP:

Chemical formula:

C14 H22 N5 O7 P

InChI:

InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m0/s1

InChIKey:

PFHOMURYEGODJI-GBCOYWTISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCCNC(N)=N)C(O)=O)c1O
ACDLabs 12.01	Cc1ncc(COP(O)(=O)O)c(\C=N\C(CCCNC(\N)=N)C(=O)O)c1O
OpenEye OEToolkits 2.0.6	[H]/N=C(/N)\NCCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCCNC(N)=N)C(O)=O)c1O

Name:

(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine

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).