Chemical Components in the PDB

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SVQ : Summary

Code

SVQ

One-letter code

X

Molecule name

1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2R,3R)-2-(2-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-6-oxidanylidene-piperidine-3-carboxylic acid

Formula

C20 H19 Cl2 N O3

Formal charge

0

Molecular weight

392.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH]1CCC(=O)N(CCc2ccc(Cl)cc2)[CH]1c3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C2C(CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)[C@H]2[C@@H](CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl

IUPAC InChI

InChI=1S/C20H19Cl2NO3/c21-14-7-5-13(6-8-14)11-12-23-18(24)10-9-16(20(25)26)19(23)15-3-1-2-4-17(15)22/h1-8,16,19H,9-12H2,(H,25,26)/t16-,19+/m1/s1

IUPAC InChI key

HVRGSGUCGHDVGY-APWZRJJASA-N
SVQ

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-17

Last modified at

2015-10-16

Status

Released

Obsoleted

Not Assigned



SVQ : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL2 CL CL2 N N N 0 -1.739 0.008 -2.357
2 C25 C C25 N Y N 0 -1.578 1.352 -1.271
3 C24 C C24 N Y N 0 -1.367 2.625 -1.771
4 C23 C C23 N Y N 0 -1.239 3.695 -0.906
5 C22 C C22 N Y N 0 -1.321 3.494 0.46
6 C21 C C21 N Y N 0 -1.531 2.222 0.96
7 C20 C C20 N Y N 0 -1.666 1.153 0.095
8 C14 C C14 R N N 0 -1.901 -0.232 0.641
9 C13 C C13 R N N 0 -3.352 -0.639 0.377
10 C17 C C17 N N N 0 -4.273 0.191 1.234
11 O19 O O19 N N N 0 -3.946 0.493 2.357
12 O18 O O18 N N N 0 -5.458 0.595 0.748
13 C12 C C12 N N N 0 -3.518 -2.122 0.731
14 C11 C C11 N N N 0 -2.712 -2.952 -0.271
15 C10 C C10 N N N 0 -1.324 -2.394 -0.398
16 O15 O O15 N N N 0 -0.465 -3.097 -0.886
17 N9 N N9 N N N 0 -0.985 -1.166 -0.002
18 C8 C C8 N N N 0 0.394 -0.728 -0.229
19 C7 C C7 N N N 0 1.276 -1.198 0.93
20 C2 C C2 N Y N 0 2.694 -0.748 0.697
21 C3 C C3 N Y N 0 3.118 0.478 1.177
22 C4 C C4 N Y N 0 4.419 0.892 0.964
23 C5 C C5 N Y N 0 5.298 0.079 0.271
24 CL1 CL CL1 N N N 0 6.933 0.598 0.003
25 C6 C C6 N Y N 0 4.874 -1.148 -0.209
26 C1 C C1 N Y N 0 3.574 -1.562 0.009
27 H24 H H24 N N N 0 -1.302 2.783 -2.838
28 H23 H H23 N N N 0 -1.074 4.688 -1.296
29 H22 H H22 N N N 0 -1.22 4.33 1.136
30 H21 H H21 N N N 0 -1.594 2.066 2.027
31 H14 H H14 N N N 0 -1.716 -0.233 1.715
32 H13 H H13 N N N 0 -3.59 -0.483 -0.675
33 H121 H H121 N N N 0 -3.146 -2.302 1.74
34 H122 H H122 N N N 0 -4.571 -2.397 0.673
35 H18 H H18 N N N 0 -6.014 1.126 1.335
36 H111 H H111 N N N 0 -2.658 -3.984 0.074
37 H112 H H112 N N N 0 -3.204 -2.922 -1.244
38 H81C H H81C N N N 0 0.763 -1.155 -1.162
39 H82C H H82C N N N 0 0.425 0.36 -0.29
40 H71C H H71C N N N 0 0.907 -0.771 1.863
41 H72C H H72C N N N 0 1.245 -2.286 0.991
42 H3 H H3 N N N 0 2.431 1.112 1.718
43 H1 H H1 N N N 0 3.244 -2.521 -0.362
44 H4 H H4 N N N 0 4.75 1.849 1.338
45 H6 H H6 N N N 0 5.56 -1.782 -0.75



SVQ : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL2 C25 CL C sing 1.74 N N
2 C25 C24 C C sing 1.38 N Y
3 C25 C20 C C doub 1.38 N Y
4 C24 C23 C C doub 1.38 N Y
5 C23 C22 C C sing 1.38 N Y
6 C22 C21 C C doub 1.38 N Y
7 C21 C20 C C sing 1.38 N Y
8 C20 C14 C C sing 1.51 N N
9 C14 C13 C C sing 1.53 N N
10 C14 N9 C N sing 1.46 N N
11 C13 C17 C C sing 1.51 N N
12 C13 C12 C C sing 1.53 N N
13 C17 O19 C O doub 1.21 N N
14 C17 O18 C O sing 1.34 N N
15 C12 C11 C C sing 1.53 N N
16 C11 C10 C C sing 1.5 N N
17 C10 O15 C O doub 1.21 N N
18 C10 N9 C N sing 1.33 N N
19 N9 C8 N C sing 1.46 N N
20 C8 C7 C C sing 1.53 N N
21 C7 C2 C C sing 1.51 N N
22 C2 C3 C C sing 1.38 N Y
23 C2 C1 C C doub 1.38 N Y
24 C3 C4 C C doub 1.38 N Y
25 C4 C5 C C sing 1.38 N Y
26 C5 CL1 C CL sing 1.74 N N
27 C5 C6 C C doub 1.38 N Y
28 C6 C1 C C sing 1.38 N Y
29 C24 H24 C H sing 1.08 N N
30 C23 H23 C H sing 1.08 N N
31 C22 H22 C H sing 1.08 N N
32 C21 H21 C H sing 1.08 N N
33 C14 H14 C H sing 1.09 N N
34 C13 H13 C H sing 1.09 N N
35 C12 H121 C H sing 1.09 N N
36 C12 H122 C H sing 1.09 N N
37 O18 H18 O H sing 0.97 N N
38 C11 H111 C H sing 1.09 N N
39 C11 H112 C H sing 1.09 N N
40 C8 H81C C H sing 1.09 N N
41 C8 H82C C H sing 1.09 N N
42 C7 H71C C H sing 1.09 N N
43 C7 H72C C H sing 1.09 N N
44 C3 H3 C H sing 1.08 N N
45 C1 H1 C H sing 1.08 N N
46 C4 H4 C H sing 1.08 N N
47 C6 H6 C H sing 1.08 N N



SVQ : Used in PDB Entries

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