Chemical Components in the PDB

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UMK : Summary

Code

UMK

One-letter code

X

Molecule name

4-(4-BROMOPHENYL)PIPERIDIN-4-OL

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-bromophenyl)piperidin-4-ol
OpenEye OEToolkits 1.7.6 4-(4-bromophenyl)piperidin-4-ol

Formula

C11 H14 Br N O

Formal charge

0

Molecular weight

256.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C2(O)CCNCC2
SMILES CACTVS 3.385 OC1(CCNCC1)c2ccc(Br)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2(CCNCC2)O)Br
Canonical SMILES CACTVS 3.385 OC1(CCNCC1)c2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2(CCNCC2)O)Br

IUPAC InChI

InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

IUPAC InChI key

QNLXJYQUWCNYBH-UHFFFAOYSA-N
UMK

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-02

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned



UMK : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 BR BR BR N N N 0 -3.838 -0.122 0.077
2 C8 C C8 N Y N 0 -1.953 0.003 -0.007
3 C7 C C7 N Y N 0 -1.347 1.24 -0.133
4 C6 C C6 N Y N 0 0.031 1.331 -0.195
5 C9 C C9 N Y N 0 -1.179 -1.142 0.062
6 C10 C C10 N Y N 0 0.198 -1.049 0.0
7 C5 C C5 N Y N 0 0.803 0.186 -0.132
8 C C C N N N 0 2.306 0.286 -0.2
9 O O O N N N 0 2.674 1.423 -0.984
10 C4 C C4 N N N 0 2.874 -0.983 -0.841
11 C3 C C3 N N N 0 4.403 -0.902 -0.852
12 N N N N N N 0 4.897 -0.763 0.524
13 C2 C C2 N N N 0 4.402 0.473 1.144
14 C1 C C1 N N N 0 2.873 0.435 1.214
15 H7 H H7 N N N 0 -1.95 2.135 -0.183
16 H9 H H9 N N N 0 -1.652 -2.107 0.165
17 H6 H H6 N N N 0 0.505 2.297 -0.293
18 H10 H H10 N N N 0 0.802 -1.943 0.054
19 H H H N N N 0 2.348 2.264 -0.635
20 H41C H H41C N N N 0 2.56 -1.853 -0.265
21 H42C H H42C N N N 0 2.507 -1.07 -1.863
22 H11C H H11C N N N 0 2.505 1.36 1.659
23 H12C H H12C N N N 0 2.559 -0.413 1.823
24 H31C H H31C N N N 0 4.811 -1.811 -1.294
25 H32C H H32C N N N 0 4.716 -0.039 -1.439
26 HA H HA N N N 0 4.652 -1.569 1.08
27 H21C H H21C N N N 0 4.809 0.563 2.151
28 H22C H H22C N N N 0 4.715 1.329 0.547



UMK : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR C8 BR C sing 1.89 N N
2 C8 C7 C C sing 1.38 N Y
3 C8 C9 C C doub 1.38 N Y
4 C7 C6 C C doub 1.38 N Y
5 C6 C5 C C sing 1.38 N Y
6 C9 C10 C C sing 1.38 N Y
7 C10 C5 C C doub 1.38 N Y
8 C5 C C C sing 1.51 N N
9 C O C O sing 1.43 N N
10 C C4 C C sing 1.53 N N
11 C C1 C C sing 1.53 N N
12 C4 C3 C C sing 1.53 N N
13 C3 N C N sing 1.47 N N
14 N C2 N C sing 1.47 N N
15 C2 C1 C C sing 1.53 N N
16 C7 H7 C H sing 1.08 N N
17 C9 H9 C H sing 1.08 N N
18 C6 H6 C H sing 1.08 N N
19 C10 H10 C H sing 1.08 N N
20 O H O H sing 0.97 N N
21 C4 H41C C H sing 1.09 N N
22 C4 H42C C H sing 1.09 N N
23 C1 H11C C H sing 1.09 N N
24 C1 H12C C H sing 1.09 N N
25 C3 H31C C H sing 1.09 N N
26 C3 H32C C H sing 1.09 N N
27 N HA N H sing 1.01 N N
28 C2 H21C C H sing 1.09 N N
29 C2 H22C C H sing 1.09 N N



UMK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UMK 4urv Open in New Window Bound ligand 1 1