Chemical Components in the PDB

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YWO : Summary

Code

YWO

One-letter code

X

Molecule name

O-(5-methyl-2-nitrophenyl)-D-tyrosinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 O-(5-methyl-2-nitrophenyl)-D-tyrosinamide
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-[4-(5-methyl-2-nitro-phenoxy)phenyl]propanamide

Formula

C16 H17 N3 O4

Formal charge

0

Molecular weight

315.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C(N)Cc2ccc(Oc1cc(ccc1[N+]([O-])=O)C)cc2
SMILES CACTVS 3.385 Cc1ccc(c(Oc2ccc(C[CH](N)C(N)=O)cc2)c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)Oc2ccc(cc2)CC(C(=O)N)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 Cc1ccc(c(Oc2ccc(C[C@@H](N)C(N)=O)cc2)c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(c(c1)Oc2ccc(cc2)C[C@H](C(=O)N)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C16H17N3O4/c1-10-2-7-14(19(21)22)15(8-10)23-12-5-3-11(4-6-12)9-13(17)16(18)20/h2-8,13H,9,17H2,1H3,(H2,18,20)/t13-/m1/s1

IUPAC InChI key

YQBKHPZUMXXXFB-CYBMUJFWSA-N
YWO

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-20

Last modified at

2014-10-03

Status

Released

Obsoleted

Not Assigned