Chemical Components in the PDB

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MY4 : Summary

Code

MY4

One-letter code

X

Molecule name

(1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANOYL}HYDRAZINO)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}hydrazino)acetic acid
OpenEye OEToolkits 1.5.0 2-[amino-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]amino]ethanoic acid

Formula

C14 H19 N3 O5

Formal charge

0

Molecular weight

309.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN(N)C(=O)CC(O)C(=O)NCCc1ccccc1
SMILES CACTVS 3.341 NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCNC(=O)C(CC(=O)N(CC(=O)O)N)O
Canonical SMILES CACTVS 3.341 NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCNC(=O)[C@H](CC(=O)N(CC(=O)O)N)O

IUPAC InChI

InChI=1S/C14H19N3O5/c15-17(9-13(20)21)12(19)8-11(18)14(22)16-7-6-10-4-2-1-3-5-10/h1-5,11,18H,6-9,15H2,(H,16,22)(H,20,21)/t11-/m0/s1

IUPAC InChI key

FAEIAIPIEHOWKC-NSHDSACASA-N
MY4

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned