Chemical Components in the PDB

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L62 : Summary

Code

L62

One-letter code

X

Molecule name

cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclopentyl [(1R)-3-oxo-1-phenylpropyl]carbamate
OpenEye OEToolkits 1.9.2 cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate

Formula

C15 H19 N O3

Formal charge

0

Molecular weight

261.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC1CCCC1)NC(c2ccccc2)CC=O
SMILES CACTVS 3.385 O=CC[CH](NC(=O)OC1CCCC1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(CC=O)NC(=O)OC2CCCC2
Canonical SMILES CACTVS 3.385 O=CC[C@@H](NC(=O)OC1CCCC1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@@H](CC=O)NC(=O)OC2CCCC2

IUPAC InChI

InChI=1S/C15H19NO3/c17-11-10-14(12-6-2-1-3-7-12)16-15(18)19-13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,16,18)/t14-/m1/s1

IUPAC InChI key

JHRUSYOIALPZLD-CQSZACIVSA-N
L62

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-11

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



L62 : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O2 N N N 0 1.084 -1.049 0.864
2 C5 C C5 N N N 0 0.912 -0.173 0.04
3 O3 O O3 N N N 0 1.969 0.475 -0.485
4 C6 C C6 N N N 0 3.285 0.074 -0.02
5 C7 C C7 N N N 0 4.326 0.29 -1.133
6 C8 C C8 N N N 0 5.356 1.299 -0.583
7 C9 C C9 N N N 0 5.24 1.16 0.955
8 C10 C C10 N N N 0 3.719 0.959 1.167
9 N1 N N1 N N N 0 -0.337 0.147 -0.353
10 C4 C C4 R N N 0 -1.487 -0.562 0.213
11 C3 C C3 N N N 0 -1.728 -1.852 -0.572
12 C2 C C2 N N N 0 -0.556 -2.781 -0.385
13 O1 O O1 N N N 0 -0.734 -3.904 0.021
14 C11 C C11 N Y N 0 -2.71 0.315 0.126
15 C12 C C12 N Y N 0 -3.61 0.351 1.175
16 C13 C C13 N Y N 0 -4.732 1.155 1.095
17 C14 C C14 N Y N 0 -4.953 1.923 -0.032
18 C15 C C15 N Y N 0 -4.052 1.888 -1.08
19 C16 C C16 N Y N 0 -2.928 1.088 -0.999
20 H1 H H1 N N N 0 -0.474 0.847 -1.011
21 H6 H H6 N N N 0 3.272 -0.974 0.28
22 H71C H H71C N N N 0 4.818 -0.653 -1.372
23 H72C H H72C N N N 0 3.843 0.696 -2.022
24 H101 H H101 N N N 0 3.2 1.918 1.137
25 H102 H H102 N N N 0 3.529 0.45 2.112
26 H81C H H81C N N N 0 6.36 1.038 -0.915
27 H82C H H82C N N N 0 5.101 2.312 -0.895
28 H91C H H91C N N N 0 5.797 0.292 1.308
29 H92C H H92C N N N 0 5.582 2.068 1.452
30 H4 H H4 N N N 0 -1.287 -0.804 1.257
31 H31C H H31C N N N 0 -2.635 -2.335 -0.209
32 H32C H H32C N N N 0 -1.84 -1.618 -1.631
33 HXT H HXT N N N 0 0.444 -2.442 -0.614
34 H12 H H12 N N N 0 -3.438 -0.25 2.056
35 H16 H H16 N N N 0 -2.222 1.063 -1.816
36 H13 H H13 N N N 0 -5.436 1.182 1.914
37 H14 H H14 N N N 0 -5.83 2.551 -0.095
38 H15 H H15 N N N 0 -4.225 2.489 -1.961



L62 : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C5 O C doub 1.21 N N
2 C5 O3 C O sing 1.35 N N
3 C5 N1 C N sing 1.35 N N
4 O3 C6 O C sing 1.45 N N
5 C6 C7 C C sing 1.54 N N
6 C6 C10 C C sing 1.54 N N
7 C7 C8 C C sing 1.54 N N
8 C8 C9 C C sing 1.55 N N
9 C9 C10 C C sing 1.55 N N
10 N1 C4 N C sing 1.46 N N
11 C4 C3 C C sing 1.53 N N
12 C4 C11 C C sing 1.51 N N
13 C3 C2 C C sing 1.51 N N
14 C2 O1 C O doub 1.21 N N
15 C2 HXT C H sing 1.08 N N
16 C11 C12 C C sing 1.38 N Y
17 C11 C16 C C doub 1.38 N Y
18 C12 C13 C C doub 1.38 N Y
19 C13 C14 C C sing 1.38 N Y
20 C14 C15 C C doub 1.38 N Y
21 C15 C16 C C sing 1.38 N Y
22 N1 H1 N H sing 0.97 N N
23 C6 H6 C H sing 1.09 N N
24 C7 H71C C H sing 1.09 N N
25 C7 H72C C H sing 1.09 N N
26 C10 H101 C H sing 1.09 N N
27 C10 H102 C H sing 1.09 N N
28 C8 H81C C H sing 1.09 N N
29 C8 H82C C H sing 1.09 N N
30 C9 H91C C H sing 1.09 N N
31 C9 H92C C H sing 1.09 N N
32 C4 H4 C H sing 1.09 N N
33 C3 H31C C H sing 1.09 N N
34 C3 H32C C H sing 1.09 N N
35 C12 H12 C H sing 1.08 N N
36 C16 H16 C H sing 1.08 N N
37 C13 H13 C H sing 1.08 N N
38 C14 H14 C H sing 1.08 N N
39 C15 H15 C H sing 1.08 N N



L62 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L62 3zmh Open in New Window Bound ligand 1 1