Chemical Components in the PDB

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OQZ : Summary

Code

OQZ

One-letter code

X

Molecule name

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

Formula

C19 H22 Cl N3 O2 S

Formal charge

0

Molecular weight

391.915 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3sc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(s3)Cl)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3sc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(s3)Cl)N

IUPAC InChI

InChI=1S/C19H22ClN3O2S/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1

IUPAC InChI key

RAMUDOPEEQUPEA-CVEARBPZSA-N
OQZ

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-31

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned



OQZ : 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 C12 C C1 N N N 0 -4.458 0.227 0.941
2 C13 C C2 N Y N 0 -5.9 0.204 0.503
3 C14 C C3 N Y N 0 -6.67 1.349 0.598
4 C15 C C4 N Y N 0 -7.992 1.327 0.197
5 C16 C C5 N Y N 0 -8.545 0.162 -0.3
6 C C C8 R N N 0 -3.572 0.621 -0.242
7 C17 C C6 N Y N 0 -7.775 -0.982 -0.396
8 C18 C C7 N Y N 0 -6.451 -0.96 0.001
9 N N N1 N N N 0 -3.878 2.0 -0.646
10 O O O1 N N N 0 0.339 0.49 -1.295
11 C1 C C9 N N N 0 -2.123 0.525 0.161
12 C10 C C10 N N N 0 -1.28 -3.026 0.578
13 C11 C C11 N N N 0 -2.128 -1.964 -0.168
14 C2 C C12 S N N 0 -0.104 -0.91 0.553
15 C3 C C13 N N N 0 0.808 -0.176 -0.397
16 C4 C C14 N N N 0 3.032 0.452 -1.17
17 C5 C C15 N Y N 0 4.466 0.194 -0.788
18 C6 C C16 N Y N 0 5.218 -0.805 -1.253
19 C7 C C17 N Y N 0 6.51 -0.842 -0.758
20 C8 C C18 N Y N 0 6.808 0.129 0.109
21 C9 C C19 N N N 0 0.147 -2.429 0.453
22 N1 N N2 N N N 0 -1.507 -0.673 0.181
23 N2 N N3 N N N 0 2.145 -0.261 -0.247
24 O1 O O2 N N N 0 -1.512 1.526 0.469
25 S S S1 N Y N 0 5.408 1.169 0.333
26 CL CL CL1 N N N 0 8.344 0.337 0.89
27 H1 H H1 N N N 0 -4.334 0.953 1.745
28 H2 H H2 N N N 0 -4.171 -0.762 1.297
29 H3 H H3 N N N 0 -6.238 2.259 0.986
30 H4 H H4 N N N 0 -8.594 2.221 0.272
31 H5 H H5 N N N 0 -9.579 0.145 -0.613
32 H6 H H6 N N N 0 -8.207 -1.893 -0.784
33 H7 H H7 N N N 0 -5.849 -1.852 -0.077
34 H8 H H8 N N N 0 -3.71 2.644 0.112
35 H9 H H9 N N N 0 -3.352 2.262 -1.466
36 H11 H H11 N N N 0 -3.762 -0.053 -1.078
37 H12 H H12 N N N 0 -1.581 -3.103 1.622
38 H15 H H15 N N N 0 -3.161 -1.994 0.177
39 H13 H H13 N N N 0 -1.343 -3.995 0.083
40 H14 H H14 N N N 0 -2.081 -2.129 -1.244
41 H16 H H16 N N N 0 0.073 -0.571 1.573
42 H17 H H17 N N N 0 2.828 1.521 -1.116
43 H18 H H18 N N N 0 2.857 0.1 -2.187
44 H19 H H19 N N N 0 4.846 -1.531 -1.961
45 H20 H H20 N N N 0 7.223 -1.598 -1.051
46 H21 H H21 N N N 0 0.78 -2.77 1.271
47 H22 H H22 N N N 0 0.588 -2.685 -0.51
48 H23 H H23 N N N 0 2.52 -0.794 0.471



OQZ : 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 C15 C14 C C doub 1.38 N Y
2 C15 C16 C C sing 1.38 N Y
3 C14 C13 C C sing 1.38 N Y
4 C16 C17 C C doub 1.38 N Y
5 C11 C10 C C sing 1.55 N N
6 C11 N1 C N sing 1.47 N N
7 C10 C9 C C sing 1.55 N N
8 C13 C12 C C sing 1.51 N N
9 C13 C18 C C doub 1.38 N Y
10 C12 C C C sing 1.53 N N
11 C N C N sing 1.47 N N
12 C C1 C C sing 1.51 N N
13 C17 C18 C C sing 1.38 N Y
14 N1 C1 N C sing 1.35 N N
15 N1 C2 N C sing 1.47 N N
16 C9 C2 C C sing 1.54 N N
17 C1 O1 C O doub 1.21 N N
18 C2 C3 C C sing 1.51 N N
19 O C3 O C doub 1.21 N N
20 C3 N2 C N sing 1.35 N N
21 N2 C4 N C sing 1.47 N N
22 C4 C5 C C sing 1.51 N N
23 C5 S C S sing 1.76 N Y
24 C5 C6 C C doub 1.33 N Y
25 S C8 S C sing 1.76 N Y
26 C6 C7 C C sing 1.38 N Y
27 C8 C7 C C doub 1.34 N Y
28 C8 CL C CL sing 1.74 N N
29 C12 H1 C H sing 1.09 N N
30 C12 H2 C H sing 1.09 N N
31 C14 H3 C H sing 1.08 N N
32 C15 H4 C H sing 1.08 N N
33 C16 H5 C H sing 1.08 N N
34 C17 H6 C H sing 1.08 N N
35 C18 H7 C H sing 1.08 N N
36 N H8 N H sing 1.01 N N
37 N H9 N H sing 1.01 N N
38 C H11 C H sing 1.09 N N
39 C10 H12 C H sing 1.09 N N
40 C10 H13 C H sing 1.09 N N
41 C11 H14 C H sing 1.09 N N
42 C11 H15 C H sing 1.09 N N
43 C2 H16 C H sing 1.09 N N
44 C4 H17 C H sing 1.09 N N
45 C4 H18 C H sing 1.09 N N
46 C6 H19 C H sing 1.08 N N
47 C7 H20 C H sing 1.08 N N
48 C9 H21 C H sing 1.09 N N
49 C9 H22 C H sing 1.09 N N
50 N2 H23 N H sing 0.97 N N



OQZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OQZ 6yhj Open in New Window Bound ligand 2 1