Chemical Components in the PDB

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3VW : Summary

Code

3VW

One-letter code

X

Molecule name

phenyl(piperidin-4-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 phenyl(piperidin-4-yl)methanone
OpenEye OEToolkits 1.9.2 phenyl(piperidin-4-yl)methanone

Formula

C12 H15 N O

Formal charge

0

Molecular weight

189.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)C2CCNCC2
SMILES CACTVS 3.385 O=C(C1CCNCC1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=O)C2CCNCC2
Canonical SMILES CACTVS 3.385 O=C(C1CCNCC1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=O)C2CCNCC2

IUPAC InChI

InChI=1S/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-5,11,13H,6-9H2

IUPAC InChI key

DDRCHUGHUHZNKZ-UHFFFAOYSA-N
3VW

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-20

Last modified at

2015-07-02

Status

Released

Obsoleted

Not Assigned



3VW : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAI C C1 N N N 0 1.542 -0.677 0.995
2 CAG C C2 N N N 0 2.823 -1.452 0.677
3 NAK N N1 N N N 0 3.872 -0.515 0.255
4 CAH C C3 N N N 0 3.484 0.201 -0.966
5 CAJ C C4 N N N 0 2.223 1.026 -0.698
6 CAN C C5 N N N 0 1.094 0.093 -0.25
7 CAL C C6 N N N 0 -0.132 0.906 0.073
8 OAA O O1 N N N 0 -0.021 2.068 0.402
9 CAM C C7 N Y N 0 -1.467 0.29 -0.01
10 CAE C C8 N Y N 0 -2.608 1.041 0.29
11 CAC C C9 N Y N 0 -3.854 0.457 0.209
12 CAB C C10 N Y N 0 -3.977 -0.87 -0.166
13 CAD C C11 N Y N 0 -2.853 -1.62 -0.464
14 CAF C C12 N Y N 0 -1.6 -1.048 -0.394
15 H1 H H1 N N N 0 0.76 -1.375 1.293
16 H2 H H2 N N N 0 1.733 0.024 1.807
17 H3 H H3 N N N 0 3.152 -1.99 1.566
18 H4 H H4 N N N 0 2.628 -2.163 -0.126
19 H5 H H5 N N N 0 4.753 -0.99 0.132
20 H7 H H7 N N N 0 4.294 0.865 -1.271
21 H8 H H8 N N N 0 3.286 -0.518 -1.761
22 H9 H H9 N N N 0 2.425 1.754 0.088
23 H10 H H10 N N N 0 1.927 1.545 -1.609
24 H11 H H11 N N N 0 0.864 -0.611 -1.051
25 H12 H H12 N N N 0 -2.513 2.076 0.583
26 H13 H H13 N N N 0 -4.736 1.036 0.44
27 H14 H H14 N N N 0 -4.956 -1.322 -0.227
28 H15 H H15 N N N 0 -2.958 -2.653 -0.76
29 H16 H H16 N N N 0 -0.724 -1.635 -0.627



3VW : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAD CAF C C doub 1.38 N Y
2 CAD CAB C C sing 1.38 N Y
3 CAH CAJ C C sing 1.53 N N
4 CAH NAK C N sing 1.47 N N
5 CAF CAM C C sing 1.4 N Y
6 CAJ CAN C C sing 1.53 N N
7 CAN CAL C C sing 1.51 N N
8 CAN CAI C C sing 1.53 N N
9 CAM CAL C C sing 1.47 N N
10 CAM CAE C C doub 1.4 N Y
11 CAB CAC C C doub 1.38 N Y
12 CAL OAA C O doub 1.21 N N
13 CAC CAE C C sing 1.38 N Y
14 NAK CAG N C sing 1.47 N N
15 CAG CAI C C sing 1.53 N N
16 CAI H1 C H sing 1.09 N N
17 CAI H2 C H sing 1.09 N N
18 CAG H3 C H sing 1.09 N N
19 CAG H4 C H sing 1.09 N N
20 NAK H5 N H sing 1.01 N N
21 CAH H7 C H sing 1.09 N N
22 CAH H8 C H sing 1.09 N N
23 CAJ H9 C H sing 1.09 N N
24 CAJ H10 C H sing 1.09 N N
25 CAN H11 C H sing 1.09 N N
26 CAE H12 C H sing 1.08 N N
27 CAC H13 C H sing 1.08 N N
28 CAB H14 C H sing 1.08 N N
29 CAD H15 C H sing 1.08 N N
30 CAF H16 C H sing 1.08 N N



3VW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3VW 4wye Open in New Window Bound ligand 2 1