Chemical Components in the PDB

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L6C : Summary

Code

L6C

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H15 N O3

Formal charge

0

Molecular weight

269.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Oc1ccccc1)NC(c2ccccc2)CC=O
SMILES CACTVS 3.385 O=CC[CH](NC(=O)Oc1ccccc1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(CC=O)NC(=O)Oc2ccccc2
Canonical SMILES CACTVS 3.385 O=CC[C@@H](NC(=O)Oc1ccccc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@@H](CC=O)NC(=O)Oc2ccccc2

IUPAC InChI

InChI=1S/C16H15NO3/c18-12-11-15(13-7-3-1-4-8-13)17-16(19)20-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)/t15-/m1/s1

IUPAC InChI key

HHWCOMIRIZKFCW-OAHLLOKOSA-N
L6C

wwPDB Information

Atom count

35 (20 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



L6C : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 0.423 -3.742 -0.287
2 C2 C C2 N N N 0 0.414 -2.653 0.233
3 C3 C C3 N N N 0 1.702 -1.891 0.411
4 C4 C C4 R N N 0 1.571 -0.509 -0.231
5 C12 C C12 N Y N 0 2.896 0.205 -0.161
6 C17 C C17 N Y N 0 3.721 0.241 -1.27
7 C16 C C16 N Y N 0 4.937 0.896 -1.206
8 C15 C C15 N Y N 0 5.327 1.516 -0.033
9 C14 C C14 N Y N 0 4.501 1.481 1.075
10 C13 C C13 N Y N 0 3.284 0.83 1.009
11 N1 N N1 N N N 0 0.558 0.269 0.487
12 C5 C C5 N N N 0 -0.744 0.139 0.167
13 O2 O O2 N N N 0 -1.079 -0.624 -0.718
14 O3 O O3 N N N 0 -1.675 0.854 0.827
15 C6 C C6 N Y N 0 -2.957 0.754 0.387
16 C7 C C7 N Y N 0 -3.712 -0.369 0.695
17 C8 C C8 N Y N 0 -5.015 -0.468 0.247
18 C9 C C9 N Y N 0 -5.567 0.55 -0.508
19 C10 C C10 N Y N 0 -4.817 1.67 -0.817
20 C11 C C11 N Y N 0 -3.515 1.776 -0.366
21 H31C H H31C N N N 0 1.914 -1.78 1.475
22 H32C H H32C N N N 0 2.516 -2.438 -0.065
23 HXT H HXT N N N 0 -0.518 -2.222 0.567
24 H4 H H4 N N N 0 1.272 -0.62 -1.273
25 H1 H H1 N N N 0 0.826 0.878 1.194
26 H17 H H17 N N N 0 3.417 -0.244 -2.185
27 H13 H H13 N N N 0 2.637 0.806 1.874
28 H16 H H16 N N N 0 5.582 0.923 -2.071
29 H15 H H15 N N N 0 6.277 2.027 0.017
30 H14 H H14 N N N 0 4.806 1.965 1.991
31 H7 H H7 N N N 0 -3.28 -1.165 1.284
32 H11 H H11 N N N 0 -2.931 2.654 -0.603
33 H8 H H8 N N N 0 -5.602 -1.342 0.486
34 H9 H H9 N N N 0 -6.585 0.47 -0.858
35 H10 H H10 N N N 0 -5.25 2.463 -1.407



L6C : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C2 O C doub 1.21 N N
2 C2 C3 C C sing 1.51 N N
3 C2 HXT C H sing 1.08 N N
4 C3 C4 C C sing 1.53 N N
5 C4 C12 C C sing 1.51 N N
6 C4 N1 C N sing 1.47 N N
7 C12 C17 C C sing 1.38 N Y
8 C12 C13 C C doub 1.38 N Y
9 C17 C16 C C doub 1.38 N Y
10 C16 C15 C C sing 1.38 N Y
11 C15 C14 C C doub 1.38 N Y
12 C14 C13 C C sing 1.38 N Y
13 N1 C5 N C sing 1.35 N N
14 C5 O2 C O doub 1.22 N N
15 C5 O3 C O sing 1.35 N N
16 O3 C6 O C sing 1.36 N N
17 C6 C7 C C sing 1.39 N Y
18 C6 C11 C C doub 1.39 N Y
19 C7 C8 C C doub 1.38 N Y
20 C8 C9 C C sing 1.38 N Y
21 C9 C10 C C doub 1.38 N Y
22 C10 C11 C C sing 1.38 N Y
23 C3 H31C C H sing 1.09 N N
24 C3 H32C C H sing 1.09 N N
25 C4 H4 C H sing 1.09 N N
26 N1 H1 N H sing 0.97 N N
27 C17 H17 C H sing 1.08 N N
28 C13 H13 C H sing 1.08 N N
29 C16 H16 C H sing 1.08 N N
30 C15 H15 C H sing 1.08 N N
31 C14 H14 C H sing 1.08 N N
32 C7 H7 C H sing 1.08 N N
33 C11 H11 C H sing 1.08 N N
34 C8 H8 C H sing 1.08 N N
35 C9 H9 C H sing 1.08 N N
36 C10 H10 C H sing 1.08 N N



L6C : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
L6C 3zmi Open in New Window Bound ligand 1 1
L6C 3zot Open in New Window Bound ligand 1 1