BioLiP

PDB

BioLiP

PDB CCD ID:

LUK

Number of entries in BioLiP:

Chemical formula:

C14 H20 N5 O9 P

InChI:

InChI=1S/C14H20N5O9P/c1-7-12(20)9(8(2-16-7)4-28-29(23,24)25)3-17-27-6-11-14(22)18-10(5-26-15)13(21)19-11/h2-3,10-11,20H,4-6,15H2,1H3,(H,18,22)(H,19,21)(H2,23,24,25)/b17-3-/t10-,11-/m1/s1

InChIKey:

HNXGFDLEQUEUAT-IZYPQUFVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NOC[CH]2NC(=O)[CH](CON)NC2=O)c1O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(\C=N/OC[C@H]2NC(=O)[C@@H](CON)NC2=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCC2C(=O)NC(C(=O)N2)CON)O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N\OC[C@@H]2C(=O)N[C@@H](C(=O)N2)CON)O

Name:

[4-[(~{Z})-[(2~{R},5~{R})-5-(azanyloxymethyl)-3,6-bis(oxidanylidene)piperazin-2-yl]methoxyiminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

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).