Chemical Components in the PDB

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0I5 : Summary

Code

0I5

One-letter code

X

Molecule name

N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
OpenEye OEToolkits 1.7.0 N-[(2S)-1-[[(3S)-1-fluoro-2-oxo-5-phenyl-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]morpholine-4-carboxamide

Formula

C22 H32 F N3 O4

Formal charge

0

Molecular weight

421.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)CF)CCc1ccccc1)CC(C)C)N2CCOCC2
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)C(=O)CF
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)NC(CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2

IUPAC InChI

InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1

IUPAC InChI key

DKMMRKMNRYVVBC-OALUTQOASA-N
0I5

wwPDB Information

Atom count

62 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



0I5 : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -6.786 -1.676 1.705
2 C2 C C2 N N N 0 -6.422 -2.452 0.561
3 C3 C C3 N N N 0 -5.88 -1.52 -0.529
4 N4 N N4 N N N 0 -4.82 -0.686 0.059
5 C5 C C5 N N N 0 -5.114 0.024 1.314
6 C6 C C6 N N N 0 -5.694 -0.983 2.314
7 C C C N N N 0 -3.615 -0.575 -0.535
8 O O O N N N 0 -3.358 -1.242 -1.518
9 N N N N N N 0 -2.695 0.275 -0.038
10 CA C CA S N N 0 -1.427 0.477 -0.744
11 C1 C C1 N N N 0 -0.353 0.846 0.247
12 O2 O O2 N N N 0 -0.658 1.266 1.343
13 CB C CB N N N 0 -1.586 1.604 -1.766
14 CG C CG N N N 0 -0.305 1.727 -2.594
15 CD1 C CD1 N N N 0 -0.131 0.473 -3.453
16 CD2 C CD2 N N N 0 -0.399 2.957 -3.499
17 N1 N N1 N N N 0 0.946 0.708 -0.085
18 CA1 C CA1 S N N 0 1.988 0.965 0.912
19 C4 C C4 N N N 0 2.301 2.439 0.943
20 O3 O O3 N N N 0 1.929 3.154 0.044
21 CB1 C CB1 N N N 0 3.25 0.183 0.544
22 CG1 C CG1 N N N 0 2.965 -1.317 0.634
23 CD C CD N Y N 0 4.209 -2.087 0.271
24 CE1 C CE1 N Y N 0 5.117 -2.436 1.253
25 CE2 C CE2 N Y N 0 4.438 -2.45 -1.043
26 CZ1 C CZ1 N Y N 0 6.258 -3.142 0.921
27 CZ2 C CZ2 N Y N 0 5.579 -3.157 -1.375
28 CH C CH N Y N 0 6.49 -3.501 -0.394
29 CM C CM N N N 0 3.079 3.02 2.096
30 H21 H H21 N N N 0 -5.654 -3.172 0.839
31 H22 H H22 N N N 0 -7.299 -2.98 0.185
32 H31 H H31 N N N 0 -5.47 -2.112 -1.347
33 H32 H H32 N N N 0 -6.683 -0.884 -0.902
34 H51 H H51 N N N 0 -4.197 0.454 1.716
35 H52 H H52 N N N 0 -5.84 0.815 1.127
36 H61 H H61 N N N 0 -6.046 -0.455 3.2
37 H62 H H62 N N N 0 -4.922 -1.699 2.599
38 H H H N N N 0 -2.872 0.754 0.787
39 HA H HA N N N 0 -1.147 -0.443 -1.258
40 HB2 H HB2 N N N 0 -2.425 1.38 -2.426
41 HB3 H HB3 N N N 0 -1.774 2.543 -1.246
42 HG H HG N N N 0 0.55 1.832 -1.926
43 HD11 H HD11 N N N 0 0.818 0.527 -3.986
44 HD12 H HD12 N N N 0 -0.138 -0.41 -2.814
45 HD13 H HD13 N N N 0 -0.948 0.409 -4.172
46 HD21 H HD21 N N N 0 -0.523 3.85 -2.887
47 HD22 H HD22 N N N 0 0.514 3.045 -4.088
48 HD23 H HD23 N N N 0 -1.254 2.852 -4.167
49 H1 H H1 N N N 0 1.191 0.439 -0.984
50 HA1 H HA1 N N N 0 1.637 0.648 1.894
51 HB1 H HB1 N N N 0 3.55 0.436 -0.473
52 HB21 H HB21 N N N 0 4.053 0.443 1.235
53 HG1 H HG1 N N N 0 2.665 -1.57 1.651
54 HG2 H HG2 N N N 0 2.163 -1.577 -0.056
55 HE1 H HE1 N N N 0 4.936 -2.156 2.281
56 HE2 H HE2 N N N 0 3.727 -2.182 -1.809
57 HZ1 H HZ1 N N N 0 6.968 -3.414 1.688
58 HZ2 H HZ2 N N N 0 5.758 -3.441 -2.402
59 HH1 H HH1 N N N 0 7.381 -4.052 -0.654
60 F1 F F1 N N Y 0 3.243 4.396 1.901
61 HM1 H HM1 N N N 0 2.535 2.847 3.025
62 HM2 H HM2 N N N 0 4.056 2.542 2.152



0I5 : Chemical Bonds

Total Number of Bonds: 63
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C2 O C sing 1.43 N N
2 O1 C6 O C sing 1.43 N N
3 C2 C3 C C sing 1.53 N N
4 C2 H21 C H sing 1.09 N N
5 C2 H22 C H sing 1.09 N N
6 C3 N4 C N sing 1.47 N N
7 C3 H31 C H sing 1.09 N N
8 C3 H32 C H sing 1.09 N N
9 N4 C5 N C sing 1.47 N N
10 N4 C N C sing 1.35 N N
11 C5 C6 C C sing 1.53 N N
12 C5 H51 C H sing 1.09 N N
13 C5 H52 C H sing 1.09 N N
14 C6 H61 C H sing 1.09 N N
15 C6 H62 C H sing 1.09 N N
16 C O C O doub 1.22 N N
17 C N C N sing 1.35 N N
18 N CA N C sing 1.47 N N
19 N H N H sing 0.97 N N
20 CA C1 C C sing 1.51 N N
21 CA CB C C sing 1.53 N N
22 CA HA C H sing 1.09 N N
23 C1 O2 C O doub 1.21 N N
24 C1 N1 C N sing 1.35 N N
25 CB CG C C sing 1.53 N N
26 CB HB2 C H sing 1.09 N N
27 CB HB3 C H sing 1.09 N N
28 CG CD1 C C sing 1.53 N N
29 CG CD2 C C sing 1.53 N N
30 CG HG C H sing 1.09 N N
31 CD1 HD11 C H sing 1.09 N N
32 CD1 HD12 C H sing 1.09 N N
33 CD1 HD13 C H sing 1.09 N N
34 CD2 HD21 C H sing 1.09 N N
35 CD2 HD22 C H sing 1.09 N N
36 CD2 HD23 C H sing 1.09 N N
37 N1 CA1 N C sing 1.46 N N
38 N1 H1 N H sing 0.97 N N
39 CA1 C4 C C sing 1.51 N N
40 CA1 CB1 C C sing 1.53 N N
41 CA1 HA1 C H sing 1.09 N N
42 C4 O3 C O doub 1.21 N N
43 C4 CM C C sing 1.51 N N
44 CB1 CG1 C C sing 1.53 N N
45 CB1 HB1 C H sing 1.09 N N
46 CB1 HB21 C H sing 1.09 N N
47 CG1 CD C C sing 1.51 N N
48 CG1 HG1 C H sing 1.09 N N
49 CG1 HG2 C H sing 1.09 N N
50 CD CE1 C C doub 1.38 N Y
51 CD CE2 C C sing 1.38 N Y
52 CE1 CZ1 C C sing 1.38 N Y
53 CE1 HE1 C H sing 1.08 N N
54 CE2 CZ2 C C doub 1.38 N Y
55 CE2 HE2 C H sing 1.08 N N
56 CZ1 CH C C doub 1.38 N Y
57 CZ1 HZ1 C H sing 1.08 N N
58 CZ2 CH C C sing 1.38 N Y
59 CZ2 HZ2 C H sing 1.08 N N
60 CH HH1 C H sing 1.08 N N
61 CM F1 C F sing 1.4 N N
62 CM HM1 C H sing 1.09 N N
63 CM HM2 C H sing 1.09 N N



0I5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0I5 1ewp Open in New Window Bound ligand 1 1