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



OMJ : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O27 O O1 N N N 0 3.231 2.302 0.579
2 C25 C C1 S N N 0 5.017 0.778 0.38
3 C12 C C2 N Y N 0 -1.49 -0.984 -0.343
4 C13 C C3 N Y N 0 -0.183 -0.983 -0.791
5 C14 C C4 N Y N 0 0.79 -1.671 -0.09
6 C18 C C5 N N N 0 2.954 -0.504 0.03
7 C21 C C6 N N N 0 4.947 -1.147 -1.25
8 C22 C C7 N N N 0 5.653 -0.236 -2.261
9 C01 C C8 N N N 0 -5.824 2.373 1.116
10 C02 C C9 N Y N 0 -5.357 1.079 0.502
11 C03 C C10 N Y N 0 -4.442 0.292 1.165
12 C04 C C11 N Y N 0 -4.011 -0.903 0.6
13 C05 C C12 N Y N 0 -4.501 -1.307 -0.637
14 C06 C C13 N Y N 0 -5.416 -0.526 -1.306
15 C07 C C14 N Y N 0 -5.856 0.673 -0.739
16 C08 C C15 N N N 0 -6.812 1.486 -1.429
17 C11 C C16 N Y N 0 -1.826 -1.677 0.811
18 C15 C C17 N Y N 0 0.458 -2.362 1.06
19 C16 C C18 N Y N 0 -0.848 -2.372 1.51
20 C17 C C19 N N N 0 2.215 -1.667 -0.581
21 C24 C C20 N N N 0 5.72 1.595 -0.71
22 C26 C C21 N N N 0 4.082 1.668 1.157
23 N09 N N1 N N N 0 -7.57 2.13 -1.976
24 N20 N N2 N N N 0 4.252 -0.3 -0.268
25 O10 O O2 N N N 0 -3.109 -1.676 1.257
26 O19 O O3 N N N 0 2.379 0.248 0.789
27 O23 O O4 N N N 0 6.459 0.712 -1.557
28 O28 O O5 N N N 0 4.194 1.756 2.492
29 H1 H H1 N N N 0 5.759 0.348 1.053
30 H2 H H2 N N N 0 -2.249 -0.443 -0.889
31 H3 H H3 N N N 0 0.079 -0.444 -1.69
32 H4 H H4 N N N 0 4.224 -1.779 -1.766
33 H5 H H5 N N N 0 5.682 -1.771 -0.741
34 H6 H H6 N N N 0 6.285 -0.837 -2.914
35 H7 H H7 N N N 0 4.909 0.291 -2.858
36 H8 H H8 N N N 0 -6.702 2.186 1.735
37 H9 H H9 N N N 0 -5.028 2.792 1.732
38 H10 H H10 N N N 0 -6.081 3.079 0.326
39 H11 H H11 N N N 0 -4.058 0.603 2.125
40 H12 H H12 N N N 0 -4.163 -2.236 -1.073
41 H13 H H13 N N N 0 -5.796 -0.841 -2.267
42 H14 H H14 N N N 0 1.22 -2.899 1.606
43 H15 H H15 N N N 0 -1.107 -2.912 2.408
44 H16 H H16 N N N 0 2.701 -2.599 -0.291
45 H17 H H17 N N N 0 2.225 -1.574 -1.667
46 H18 H H18 N N N 0 4.976 2.129 -1.302
47 H19 H H19 N N N 0 6.399 2.311 -0.248
48 H20 H H20 N N N 0 3.571 2.339 2.947



OMJ : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C sing 1.53 N N
2 C22 O23 C O sing 1.43 N N
3 C21 N20 C N sing 1.47 N N
4 O23 C24 O C sing 1.43 N N
5 C17 C14 C C sing 1.51 N N
6 C17 C18 C C sing 1.51 N N
7 C13 C14 C C doub 1.38 N Y
8 C13 C12 C C sing 1.38 N Y
9 C14 C15 C C sing 1.38 N Y
10 C12 C11 C C doub 1.39 N Y
11 C24 C25 C C sing 1.53 N N
12 N20 C18 N C sing 1.35 N N
13 N20 C25 N C sing 1.47 N N
14 C15 C16 C C doub 1.38 N Y
15 C11 O10 C O sing 1.36 N N
16 C11 C16 C C sing 1.39 N Y
17 O10 C04 O C sing 1.36 N N
18 C18 O19 C O doub 1.21 N N
19 C25 C26 C C sing 1.51 N N
20 O27 C26 O C doub 1.21 N N
21 C26 O28 C O sing 1.34 N N
22 C04 C03 C C doub 1.39 N Y
23 C04 C05 C C sing 1.39 N Y
24 C03 C02 C C sing 1.38 N Y
25 C05 C06 C C doub 1.38 N Y
26 C02 C01 C C sing 1.51 N N
27 C02 C07 C C doub 1.4 N Y
28 C06 C07 C C sing 1.4 N Y
29 C07 C08 C C sing 1.43 N N
30 C08 N09 C N trip 1.14 N N
31 C25 H1 C H sing 1.09 N N
32 C12 H2 C H sing 1.08 N N
33 C13 H3 C H sing 1.08 N N
34 C21 H4 C H sing 1.09 N N
35 C21 H5 C H sing 1.09 N N
36 C22 H6 C H sing 1.09 N N
37 C22 H7 C H sing 1.09 N N
38 C01 H8 C H sing 1.09 N N
39 C01 H9 C H sing 1.09 N N
40 C01 H10 C H sing 1.09 N N
41 C03 H11 C H sing 1.08 N N
42 C05 H12 C H sing 1.08 N N
43 C06 H13 C H sing 1.08 N N
44 C15 H14 C H sing 1.08 N N
45 C16 H15 C H sing 1.08 N N
46 C17 H16 C H sing 1.09 N N
47 C17 H17 C H sing 1.09 N N
48 C24 H18 C H sing 1.09 N N
49 C24 H19 C H sing 1.09 N N
50 O28 H20 O H sing 0.97 N N



OMJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OMJ 6pgj Open in New Window Bound ligand 1 1