QM5

(2~{S},3~{S})-2-azanyl-3-[[4-[2-(4-methoxyphenyl)hydrazinyl]phenyl]methoxy]butanedioic acid

Created:	2020-06-30
Last modified:	2021-01-27

Find Related PDB Entry
2 entries where QM5 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	48
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	12

2D diagram of QM5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2~{S},3~{S})-2-azanyl-3-[[4-[2-(4-methoxyphenyl)hydrazinyl]phenyl]methoxy]butanedioic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S})-2-azanyl-3-[[4-[2-(4-methoxyphenyl)hydrazinyl]phenyl]methoxy]butanedioic acid
Formula	C₁₈ H₂₁ N₃ O₆
Molecular Weight	375.376
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(NNc2ccc(CO[CH]([CH](N)C(O)=O)C(O)=O)cc2)cc1
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)NNc2ccc(cc2)COC(C(C(=O)O)N)C(=O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(NNc2ccc(CO[C@@H]([C@H](N)C(O)=O)C(O)=O)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)NNc2ccc(cc2)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H21N3O6/c1-26-14-8-6-13(7-9-14)21-20-12-4-2-11(3-5-12)10-27-16(18(24)25)15(19)17(22)23/h2-9,15-16,20-21H,10,19H2,1H3,(H,22,23)(H,24,25)/t15-,16-/m0/s1
InChIKey	InChI	1.03	FVCUHYYDCQQINH-HOTGVXAUSA-N

Related Resource References

Resource Name	Reference
PubChem	155387725

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.