Chemical Components in the PDB

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OUY : Summary

Code

OUY

One-letter code

X

Molecule name

methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate

Formula

C20 H18 F2 N4 O5

Formal charge

0

Molecular weight

432.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
SMILES OpenEye OEToolkits 2.0.6 COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O
Canonical SMILES CACTVS 3.385 COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O

IUPAC InChI

InChI=1S/C20H18F2N4O5/c1-31-15(27)5-2-10-6-13-17(23)16(20(29)26(30)18(13)24-8-10)19(28)25-9-11-3-4-12(21)7-14(11)22/h3-4,6-8,30H,2,5,9,23H2,1H3,(H,25,28)

IUPAC InChI key

JVWFVALMCGSXOC-UHFFFAOYSA-N
OUY

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-09

Last modified at

2017-07-28

Status

Released

Obsoleted

Not Assigned



OUY : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 FAH F F1 N N N 0 -5.352 -0.205 1.935
2 CAY C C1 N Y N 0 -5.876 -0.279 0.692
3 CAL C C2 N Y N 0 -7.037 0.41 0.387
4 CAV C C3 N Y N 0 -7.573 0.333 -0.887
5 FAG F F2 N N N 0 -8.705 1.006 -1.185
6 CAI C C4 N Y N 0 -6.946 -0.433 -1.855
7 CAJ C C5 N Y N 0 -5.787 -1.121 -1.55
8 CAZ C C6 N Y N 0 -5.249 -1.041 -0.28
9 CAP C C7 N N N 0 -3.985 -1.792 0.052
10 NAR N N1 N N N 0 -2.862 -0.853 0.119
11 CAU C C8 N N N 0 -1.624 -1.303 0.403
12 OAD O O1 N N N 0 -1.454 -2.471 0.699
13 CBA C C9 N N N 0 -0.481 -0.384 0.355
14 CBB C C10 N N N 0 -0.687 1.002 0.149
15 OAE O O2 N N N 0 -1.823 1.42 0.013
16 NBE N N2 N N N 0 0.338 1.868 0.101
17 OAF O O3 N N N 0 0.069 3.243 -0.106
18 CAX C C11 N N N 0 0.823 -0.869 0.518
19 NAB N N3 N N N 0 1.06 -2.202 0.724
20 CBC C C12 N Y N 0 1.928 0.095 0.462
21 CAM C C13 N Y N 0 3.256 -0.316 0.616
22 CBD C C14 N Y N 0 1.644 1.457 0.249
23 NAQ N N4 N Y N 0 2.636 2.336 0.195
24 CAK C C15 N Y N 0 3.894 1.97 0.337
25 CAW C C16 N Y N 0 4.246 0.648 0.551
26 CAO C C17 N N N 0 5.694 0.263 0.711
27 CAN C C18 N N N 0 6.288 -0.07 -0.659
28 CAT C C19 N N N 0 7.736 -0.455 -0.499
29 OAS O O5 N N N 0 8.464 -0.79 -1.576
30 OAC O O4 N N N 0 8.241 -0.463 0.598
31 CAA C C20 N N N 0 9.852 -1.15 -1.347
32 H1 H H1 N N N 0 -7.525 1.008 1.143
33 H2 H H2 N N N 0 -7.364 -0.493 -2.849
34 H3 H H3 N N N 0 -5.3 -1.719 -2.306
35 H4 H H4 N N N 0 -4.1 -2.29 1.015
36 H5 H H5 N N N 0 -3.791 -2.536 -0.721
37 H6 H H6 N N N 0 -3.01 0.092 -0.042
38 H7 H H7 N N N 0 -0.871 3.45 -0.2
39 H8 H H8 N N N 0 0.398 -2.859 0.456
40 H9 H H9 N N N 0 1.888 -2.489 1.139
41 H10 H H10 N N N 0 3.501 -1.355 0.782
42 H11 H H11 N N N 0 4.669 2.721 0.286
43 H15 H H15 N N N 0 6.213 0.802 -1.309
44 H12 H H12 N N N 0 6.244 1.093 1.153
45 H13 H H13 N N N 0 5.768 -0.609 1.361
46 H14 H H14 N N N 0 5.738 -0.901 -1.101
47 H16 H H16 N N N 0 10.325 -1.398 -2.297
48 H17 H H17 N N N 0 10.375 -0.31 -0.889
49 H18 H H18 N N N 0 9.899 -2.012 -0.682



OUY : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAJ CAI C C doub 1.38 N Y
2 CAJ CAZ C C sing 1.38 N Y
3 OAD CAU O C doub 1.22 N N
4 CAI CAV C C sing 1.38 N Y
5 NAB CAX N C sing 1.37 N N
6 CAP CAZ C C sing 1.51 N N
7 CAP NAR C N sing 1.47 N N
8 CAZ CAY C C doub 1.39 N Y
9 CAU NAR C N sing 1.35 N N
10 CAU CBA C C sing 1.47 N N
11 CAV FAG C F sing 1.35 N N
12 CAV CAL C C doub 1.38 N Y
13 CAX CBA C C doub 1.4 N N
14 CAX CBC C C sing 1.47 N N
15 CBA CBB C C sing 1.42 N N
16 CAY CAL C C sing 1.38 N Y
17 CAY FAH C F sing 1.35 N N
18 CAM CBC C C doub 1.4 N Y
19 CAM CAW C C sing 1.38 N Y
20 OAC CAT O C doub 1.21 N N
21 CBC CBD C C sing 1.41 N Y
22 CAT CAN C C sing 1.51 N N
23 CAT OAS C O sing 1.34 N N
24 CAA OAS C O sing 1.45 N N
25 CAO CAN C C sing 1.53 N N
26 CAO CAW C C sing 1.51 N N
27 CAW CAK C C doub 1.38 N Y
28 CBB OAE C O doub 1.22 N N
29 CBB NBE C N sing 1.34 N N
30 CBD NBE C N sing 1.38 N N
31 CBD NAQ C N doub 1.33 N Y
32 NBE OAF N O sing 1.42 N N
33 CAK NAQ C N sing 1.32 N Y
34 CAL H1 C H sing 1.08 N N
35 CAI H2 C H sing 1.08 N N
36 CAJ H3 C H sing 1.08 N N
37 CAP H4 C H sing 1.09 N N
38 CAP H5 C H sing 1.09 N N
39 NAR H6 N H sing 0.97 N N
40 OAF H7 O H sing 0.97 N N
41 NAB H8 N H sing 0.97 N N
42 NAB H9 N H sing 0.97 N N
43 CAM H10 C H sing 1.08 N N
44 CAK H11 C H sing 1.08 N N
45 CAO H12 C H sing 1.09 N N
46 CAO H13 C H sing 1.09 N N
47 CAN H14 C H sing 1.09 N N
48 CAN H15 C H sing 1.09 N N
49 CAA H16 C H sing 1.09 N N
50 CAA H17 C H sing 1.09 N N
51 CAA H18 C H sing 1.09 N N



OUY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OUY 5mmb Open in New Window Bound ligand 1 1