Chemical Components in the PDB

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7IV : Summary

Code

7IV

One-letter code

X

Molecule name

~{N}-(4-chlorophenyl)-2-phenylmethoxy-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(4-chlorophenyl)-2-phenylmethoxy-ethanamide

Formula

C15 H14 Cl N O2

Formal charge

0

Molecular weight

275.73 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(NC(=O)COCc2ccccc2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COCC(=O)Nc2ccc(cc2)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(NC(=O)COCc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COCC(=O)Nc2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C15H14ClNO2/c16-13-6-8-14(9-7-13)17-15(18)11-19-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)

IUPAC InChI key

CELZHXIAORJPBI-UHFFFAOYSA-N
7IV

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-07

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned



7IV : Atoms of Molecule

Total Number of Atoms: 33
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -2.519 0.888 0.135
2 C14 C C2 N Y N 0 4.603 0.275 0.079
3 C5 C C3 N Y N 0 -4.827 0.815 -0.511
4 C6 C C4 N Y N 0 -3.634 1.503 -0.419
5 C11 C C5 N N N 0 1.164 1.641 0.31
6 C9 C C6 N N N 0 -0.14 0.918 0.097
7 C13 C C7 N N N 0 3.54 1.319 0.301
8 C3 C C8 N Y N 0 -4.914 -0.487 -0.051
9 C1 C C9 N Y N 0 -3.806 -1.101 0.507
10 C15 C C10 N Y N 0 5.053 -0.49 1.138
11 C16 C C11 N Y N 0 5.125 0.079 -1.186
12 C17 C C12 N Y N 0 6.025 -1.451 0.933
13 C18 C C13 N Y N 0 6.101 -0.879 -1.39
14 C19 C C14 N Y N 0 6.546 -1.648 -0.332
15 C2 C C15 N Y N 0 -2.609 -0.419 0.596
16 N8 N N1 N N N 0 -1.307 1.581 0.224
17 O10 O O1 N N N 0 -0.141 -0.26 -0.189
18 O12 O O2 N N N 0 2.25 0.731 0.121
19 CL7 CL CL1 N N N 0 -6.416 -1.35 -0.167
20 H1 H H1 N N N 0 -5.694 1.292 -0.946
21 H2 H H2 N N N 0 -3.567 2.52 -0.779
22 H3 H H3 N N N 0 1.248 2.46 -0.405
23 H4 H H4 N N N 0 1.197 2.04 1.324
24 H5 H H5 N N N 0 3.622 1.712 1.315
25 H6 H H6 N N N 0 3.672 2.131 -0.414
26 H7 H H7 N N N 0 -3.876 -2.118 0.866
27 H8 H H8 N N N 0 4.646 -0.336 2.127
28 H9 H H9 N N N 0 4.77 0.673 -2.015
29 H10 H H10 N N N 0 6.377 -2.048 1.762
30 H11 H H11 N N N 0 6.508 -1.033 -2.379
31 H12 H H12 N N N 0 7.306 -2.399 -0.492
32 H13 H H13 N N N 0 -1.742 -0.901 1.024
33 H14 H H14 N N N 0 -1.306 2.539 0.377



7IV : Chemical Bonds

Total Number of Bonds: 34
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL7 C3 CL C sing 1.74 N N
2 C5 C3 C C doub 1.38 N Y
3 C5 C6 C C sing 1.38 N Y
4 C3 C1 C C sing 1.38 N Y
5 C6 C4 C C doub 1.39 N Y
6 C1 C2 C C doub 1.38 N Y
7 O10 C9 O C doub 1.21 N N
8 C4 C2 C C sing 1.39 N Y
9 C4 N8 C N sing 1.4 N N
10 C9 N8 C N sing 1.35 N N
11 C9 C11 C C sing 1.51 N N
12 C11 O12 C O sing 1.43 N N
13 O12 C13 O C sing 1.43 N N
14 C13 C14 C C sing 1.51 N N
15 C15 C14 C C doub 1.38 N Y
16 C15 C17 C C sing 1.38 N Y
17 C14 C16 C C sing 1.38 N Y
18 C17 C19 C C doub 1.38 N Y
19 C16 C18 C C doub 1.38 N Y
20 C19 C18 C C sing 1.38 N Y
21 C5 H1 C H sing 1.08 N N
22 C6 H2 C H sing 1.08 N N
23 C11 H3 C H sing 1.09 N N
24 C11 H4 C H sing 1.09 N N
25 C13 H5 C H sing 1.09 N N
26 C13 H6 C H sing 1.09 N N
27 C1 H7 C H sing 1.08 N N
28 C15 H8 C H sing 1.08 N N
29 C16 H9 C H sing 1.08 N N
30 C17 H10 C H sing 1.08 N N
31 C18 H11 C H sing 1.08 N N
32 C19 H12 C H sing 1.08 N N
33 C2 H13 C H sing 1.08 N N
34 N8 H14 N H sing 0.97 N N



7IV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7IV 7vkg Open in New Window Bound ligand 1 1