Chemical Components in the PDB

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QCP : Summary

Code

QCP

One-letter code

X

Molecule name

AR-42

Synonyms

N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
OpenEye OEToolkits 2.0.7 4-[[(2~{S})-3-methyl-2-phenyl-butanoyl]amino]-~{N}-oxidanyl-benzamide

Formula

C18 H20 N2 O3

Formal charge

0

Molecular weight

312.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(C(c1ccccc1)C(Nc2ccc(C(NO)=O)cc2)=O)C
SMILES CACTVS 3.385 CC(C)[CH](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)[C@H](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO

IUPAC InChI

InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

IUPAC InChI key

LAMIXXKAWNLXOC-INIZCTEOSA-N
QCP

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



QCP : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 2.91 1.792 0.841
2 C13 C C2 N Y N 0 3.592 -0.309 -0.285
3 C15 C C3 N Y N 0 5.34 -1.604 -1.284
4 C17 C C4 N Y N 0 4.479 -2.211 0.866
5 C20 C C5 N Y N 0 -2.143 1.286 -1.05
6 C21 C C6 N Y N 0 -3.436 0.847 -0.881
7 C02 C C7 N N N 0 -5.107 -0.607 0.257
8 C03 C C8 N Y N 0 -3.721 -0.133 0.074
9 C04 C C9 N Y N 0 -2.69 -0.664 0.855
10 C05 C C10 N Y N 0 -1.399 -0.219 0.681
11 C06 C C11 N Y N 0 -1.119 0.756 -0.271
12 C08 C C12 N N N 0 1.221 0.351 -0.262
13 C09 C C13 S N N 0 2.638 0.857 -0.338
14 C11 C C14 N N N 0 4.388 2.19 0.847
15 C12 C C15 N N N 0 2.045 3.047 0.707
16 C14 C C16 N Y N 0 4.462 -0.538 -1.335
17 C16 C C17 N Y N 0 5.349 -2.44 -0.183
18 C18 C C18 N Y N 0 3.6 -1.145 0.815
19 N07 N N1 N N N 0 0.191 1.2 -0.448
20 N22 N N2 N N N 0 -6.099 -0.095 -0.497
21 O01 O O1 N N N 0 -5.352 -1.46 1.088
22 O19 O O2 N N N 0 1.007 -0.821 -0.032
23 O23 O O3 N N N 0 -7.429 -0.55 -0.321
24 H101 H H1 N N N 0 2.668 1.282 1.773
25 H151 H H2 N N N 0 6.021 -1.783 -2.103
26 H171 H H3 N N N 0 4.486 -2.864 1.726
27 H201 H H4 N N N 0 -1.922 2.04 -1.791
28 H211 H H5 N N N 0 -4.231 1.259 -1.486
29 H041 H H6 N N N 0 -2.907 -1.421 1.594
30 H051 H H7 N N N 0 -0.602 -0.629 1.284
31 H091 H H8 N N N 0 2.78 1.4 -1.273
32 H111 H H9 N N N 0 4.582 2.856 1.688
33 H112 H H10 N N N 0 5.004 1.296 0.943
34 H113 H H11 N N N 0 4.63 2.7 -0.085
35 H122 H H12 N N N 0 0.993 2.764 0.705
36 H121 H H13 N N N 0 2.24 3.714 1.548
37 H123 H H14 N N N 0 2.287 3.557 -0.225
38 H141 H H15 N N N 0 4.455 0.115 -2.195
39 H161 H H16 N N N 0 6.036 -3.273 -0.143
40 H181 H H17 N N N 0 2.921 -0.966 1.635
41 H071 H H18 N N N 0 0.361 2.119 -0.706
42 H221 H H19 N N N 0 -5.903 0.585 -1.16
43 H231 H H20 N N N 0 -8.07 -0.125 -0.906



QCP : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O23 N22 O N sing 1.42 N N
2 N22 C02 N C sing 1.35 N N
3 O01 C02 O C doub 1.22 N N
4 C02 C03 C C sing 1.48 N N
5 C03 C04 C C doub 1.4 N Y
6 C03 C21 C C sing 1.4 N Y
7 C04 C05 C C sing 1.38 N Y
8 C21 C20 C C doub 1.38 N Y
9 C05 C06 C C doub 1.39 N Y
10 C20 C06 C C sing 1.39 N Y
11 C06 N07 C N sing 1.39 N N
12 N07 C08 N C sing 1.35 N N
13 O19 C08 O C doub 1.21 N N
14 C08 C09 C C sing 1.51 N N
15 C11 C10 C C sing 1.53 N N
16 C09 C10 C C sing 1.53 N N
17 C09 C13 C C sing 1.51 N N
18 C10 C12 C C sing 1.53 N N
19 C13 C14 C C doub 1.38 N Y
20 C13 C18 C C sing 1.38 N Y
21 C14 C15 C C sing 1.38 N Y
22 C18 C17 C C doub 1.38 N Y
23 C15 C16 C C doub 1.38 N Y
24 C17 C16 C C sing 1.38 N Y
25 C10 H101 C H sing 1.09 N N
26 C15 H151 C H sing 1.08 N N
27 C17 H171 C H sing 1.08 N N
28 C20 H201 C H sing 1.08 N N
29 C21 H211 C H sing 1.08 N N
30 C04 H041 C H sing 1.08 N N
31 C05 H051 C H sing 1.08 N N
32 C09 H091 C H sing 1.09 N N
33 C11 H111 C H sing 1.09 N N
34 C11 H112 C H sing 1.09 N N
35 C11 H113 C H sing 1.09 N N
36 C12 H122 C H sing 1.09 N N
37 C12 H121 C H sing 1.09 N N
38 C12 H123 C H sing 1.09 N N
39 C14 H141 C H sing 1.08 N N
40 C16 H161 C H sing 1.08 N N
41 C18 H181 C H sing 1.08 N N
42 N07 H071 N H sing 0.97 N N
43 N22 H221 N H sing 0.97 N N
44 O23 H231 O H sing 0.97 N N



QCP : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
QCP 6uo3 Open in New Window Bound ligand 1 1
QCP 6uo5 Open in New Window Bound ligand 1 1
QCP 6uo7 Open in New Window Bound ligand 1 1
QCP 7axo Open in New Window Bound ligand 1 1