Chemical Components in the PDB

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OMJ : Summary

Code

OMJ

One-letter code

X

Molecule name

(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{S})-4-[2-[4-(4-cyano-3-methyl-phenoxy)phenyl]ethanoyl]morpholine-3-carboxylic acid

Formula

C21 H20 N2 O5

Formal charge

0

Molecular weight

380.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C#N)cc3)O
SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(O)=O)cc2)ccc1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@H]3C(=O)O

IUPAC InChI

InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m0/s1

IUPAC InChI key

AJUGJYIFDAVOIF-IBGZPJMESA-N
OMJ

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-28

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned