3QP

(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid

Created:	2011-02-15
Last modified:	2011-06-04

Find Related PDB Entry
2 entries where 3QP is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	6

2D diagram of 3QP

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[(E)-[2-hydroxy-3-methyl-6-(phosphonooxymethyl)phenyl]methylideneamino]butanedioic acid
Formula	C₁₃ H₁₆ N O₉ P
Molecular Weight	361.241
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)CC(=O)O
SMILES	CACTVS	3.370	Cc1ccc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccc(c(c1O)C=NC(CC(=O)O)C(=O)O)COP(=O)(O)O
Canonical SMILES	CACTVS	3.370	Cc1ccc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1ccc(c(c1O)/C=N/[C@@H](CC(=O)O)C(=O)O)COP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C13H16NO9P/c1-7-2-3-8(6-23-24(20,21)22)9(12(7)17)5-14-10(13(18)19)4-11(15)16/h2-3,5,10,17H,4,6H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/b14-5+/t10-/m0/s1
InChIKey	InChI	1.03	CMDDKMGWJXISQE-ZFGNZVLRSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.