Chemical Components in the PDB

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4G1 : Summary

Code

4G1

One-letter code

X

Molecule name

N-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1-{[(3-methylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
OpenEye OEToolkits 1.9.2 N-[1-[[(3-methylphenyl)carbonylamino]methyl]cyclopentyl]-2,1-benzoxazole-4-carboxamide

Formula

C22 H23 N3 O3

Formal charge

0

Molecular weight

377.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(cc(c1)C)C(=O)NCC2(CCCC2)NC(c4cccc3c4con3)=O
SMILES CACTVS 3.385 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4
Canonical SMILES CACTVS 3.385 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4

IUPAC InChI

InChI=1S/C22H23N3O3/c1-15-6-4-7-16(12-15)20(26)23-14-22(10-2-3-11-22)24-21(27)17-8-5-9-19-18(17)13-28-25-19/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,23,26)(H,24,27)

IUPAC InChI key

MHXAYWIKTBXLMI-UHFFFAOYSA-N
4G1

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2016-03-11

Status

Released

Obsoleted

Not Assigned



4G1 : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C1 N Y N 0 4.208 -1.61 -1.903
2 C17 C C2 N Y N 0 -3.481 -1.555 -2.379
3 C4 C C3 N Y N 0 3.376 -0.756 -1.209
4 C16 C C4 N Y N 0 -2.675 -0.591 -1.776
5 C2 C C5 N Y N 0 5.315 -2.16 -1.281
6 C18 C C6 N Y N 0 -4.265 -2.406 -1.673
7 C6 C C7 N Y N 0 4.772 -1.005 0.746
8 C20 C C8 N Y N 0 -3.719 -1.547 1.747
9 C21 C C9 N Y N 0 -3.454 -1.338 0.416
10 C5 C C10 N Y N 0 3.654 -0.447 0.124
11 C15 C C11 N Y N 0 -2.631 -0.45 -0.4
12 C1 C C12 N Y N 0 5.595 -1.858 0.04
13 C19 C C13 N Y N 0 -4.291 -2.35 -0.262
14 C7 C C14 N N N 0 2.767 0.468 0.874
15 C14 C C15 N N N 0 -1.777 0.577 0.227
16 C11 C C16 N N N 0 -1.523 4.586 -0.136
17 C12 C C17 N N N 0 -0.773 4.284 -1.449
18 C10 C C18 N N N 0 -1.196 3.435 0.832
19 C13 C C19 N N N 0 0.394 3.362 -1.017
20 C9 C C20 N N N 0 -0.257 2.475 0.073
21 C C C21 N N N 0 6.802 -2.463 0.709
22 C8 C C22 N N N 0 0.81 1.913 1.015
23 N2 N N1 N Y N 0 -4.904 -2.986 0.708
24 N1 N N2 N N N 0 -1.024 1.388 -0.541
25 N N N3 N N N 0 1.688 1.006 0.271
26 O O O1 N N N 0 3.011 0.735 2.035
27 O1 O O2 N N N 0 -1.753 0.691 1.438
28 O2 O O3 N Y N 0 -4.598 -2.555 1.798
29 H1 H H1 N N N 0 3.992 -1.853 -2.933
30 H2 H H2 N N N 0 -3.484 -1.624 -3.457
31 H3 H H3 N N N 0 2.513 -0.326 -1.695
32 H4 H H4 N N N 0 -2.072 0.058 -2.394
33 H5 H H5 N N N 0 5.963 -2.828 -1.829
34 H6 H H6 N N N 0 -4.874 -3.131 -2.192
35 H7 H H7 N N N 0 4.992 -0.77 1.776
36 H8 H H8 N N N 0 -3.301 -1.008 2.584
37 H9 H H9 N N N 0 -1.181 5.533 0.281
38 H10 H H10 N N N 0 -2.597 4.625 -0.319
39 H11 H H11 N N N 0 -1.427 3.768 -2.152
40 H12 H H12 N N N 0 -0.389 5.204 -1.889
41 H13 H H13 N N N 0 -0.694 3.825 1.718
42 H14 H H14 N N N 0 -2.11 2.916 1.118
43 H15 H H15 N N N 0 0.738 2.755 -1.855
44 H16 H H16 N N N 0 1.215 3.947 -0.603
45 H17 H H17 N N N 0 7.662 -1.809 0.567
46 H18 H H18 N N N 0 6.606 -2.579 1.775
47 H19 H H19 N N N 0 7.011 -3.438 0.27
48 H20 H H20 N N N 0 1.398 2.733 1.427
49 H21 H H21 N N N 0 0.328 1.368 1.826
50 H22 H H22 N N N 0 -0.99 1.253 -1.501
51 H23 H H23 N N N 0 1.494 0.793 -0.655



4G1 : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C10 C C sing 1.54 N N
2 C11 C12 C C sing 1.54 N N
3 C10 C9 C C sing 1.54 N N
4 C12 C13 C C sing 1.55 N N
5 C3 C4 C C doub 1.38 N Y
6 C3 C2 C C sing 1.38 N Y
7 C9 C13 C C sing 1.55 N N
8 C9 C8 C C sing 1.53 N N
9 C9 N1 C N sing 1.47 N N
10 C4 C5 C C sing 1.4 N Y
11 N C8 N C sing 1.47 N N
12 N C7 N C sing 1.35 N N
13 O1 C14 O C doub 1.22 N N
14 C2 C1 C C doub 1.38 N Y
15 N1 C14 N C sing 1.35 N N
16 C5 C7 C C sing 1.48 N N
17 C5 C6 C C doub 1.4 N Y
18 C14 C15 C C sing 1.48 N N
19 C7 O C O doub 1.22 N N
20 C20 O2 C O sing 1.34 N Y
21 C20 C21 C C doub 1.37 N Y
22 C1 C6 C C sing 1.38 N Y
23 C1 C C C sing 1.51 N N
24 C15 C21 C C sing 1.46 N Y
25 C15 C16 C C doub 1.38 N Y
26 O2 N2 O N sing 1.21 N Y
27 C21 C19 C C sing 1.48 N Y
28 C16 C17 C C sing 1.39 N Y
29 N2 C19 N C doub 1.31 N Y
30 C19 C18 C C sing 1.41 N Y
31 C17 C18 C C doub 1.36 N Y
32 C3 H1 C H sing 1.08 N N
33 C17 H2 C H sing 1.08 N N
34 C4 H3 C H sing 1.08 N N
35 C16 H4 C H sing 1.08 N N
36 C2 H5 C H sing 1.08 N N
37 C18 H6 C H sing 1.08 N N
38 C6 H7 C H sing 1.08 N N
39 C20 H8 C H sing 1.08 N N
40 C11 H9 C H sing 1.09 N N
41 C11 H10 C H sing 1.09 N N
42 C12 H11 C H sing 1.09 N N
43 C12 H12 C H sing 1.09 N N
44 C10 H13 C H sing 1.09 N N
45 C10 H14 C H sing 1.09 N N
46 C13 H15 C H sing 1.09 N N
47 C13 H16 C H sing 1.09 N N
48 C H17 C H sing 1.09 N N
49 C H18 C H sing 1.09 N N
50 C H19 C H sing 1.09 N N
51 C8 H20 C H sing 1.09 N N
52 C8 H21 C H sing 1.09 N N
53 N1 H22 N H sing 0.97 N N
54 N H23 N H sing 0.97 N N



4G1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4G1 4yq3 Open in New Window Bound ligand 1 1