Chemical Components in the PDB

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QM5 : Summary

Code

QM5

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S})-2-azanyl-3-[[4-[2-(4-methoxyphenyl)hydrazinyl]phenyl]methoxy]butanedioic acid

Formula

C18 H21 N3 O6

Formal charge

0

Molecular weight

375.376 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

FVCUHYYDCQQINH-HOTGVXAUSA-N
QM5

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-30

Last modified at

2021-01-22

Status

Released

Obsoleted

Not Assigned