Chemical Components in the PDB

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9CY : Summary

Code

9CY

One-letter code

X

Molecule name

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]-4-pyridin-4-yl-benzamide

Formula

C21 H20 N2 O2

Formal charge

0

Molecular weight

332.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3ccc(c1ccc(cc1)C(=O)NC(Cc2ccccc2)CO)cc3
SMILES CACTVS 3.385 OC[CH](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(CO)NC(=O)c2ccc(cc2)c3ccncc3
Canonical SMILES CACTVS 3.385 OC[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(cc2)c3ccncc3

IUPAC InChI

InChI=1S/C21H20N2O2/c24-15-20(14-16-4-2-1-3-5-16)23-21(25)19-8-6-17(7-9-19)18-10-12-22-13-11-18/h1-13,20,24H,14-15H2,(H,23,25)/t20-/m0/s1

IUPAC InChI key

YVKVSKQNYIHXPX-FQEVSTJZSA-N
9CY

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-20

Last modified at

2018-01-26

Status

Released

Obsoleted

Not Assigned



9CY : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -7.077 -0.876 -0.447
2 C4 C C1 N Y N 0 5.002 -1.399 0.624
3 C5 C C2 N Y N 0 4.904 -2.702 1.075
4 C6 C C3 N Y N 0 3.944 -3.546 0.547
5 C7 C C4 N Y N 0 3.083 -3.086 -0.432
6 C8 C C5 N Y N 0 3.181 -1.783 -0.882
7 C10 C C6 N Y N 0 -0.385 0.894 0.545
8 C13 C C7 N Y N 0 -3.038 0.192 0.152
9 C15 C C8 N Y N 0 -0.773 0.266 -0.641
10 C17 C C9 N Y N 0 -5.423 0.082 0.917
11 C20 C C10 N Y N 0 -4.867 -0.813 -1.238
12 O1 O O1 N N N 0 1.365 1.825 1.781
13 C9 C C11 N N N 0 1.028 1.273 0.752
14 N N N2 N N N 0 1.944 1.009 -0.201
15 C1 C C12 S N N 0 3.345 1.385 0.004
16 C2 C C13 N N N 0 4.245 0.482 -0.843
17 C3 C C14 N Y N 0 4.137 -0.938 -0.351
18 C C C15 N N N 0 3.547 2.843 -0.413
19 O O O2 N N N 0 3.323 2.972 -1.819
20 C14 C C16 N Y N 0 -2.091 -0.083 -0.835
21 C12 C C17 N Y N 0 -2.651 0.819 1.336
22 C11 C C18 N Y N 0 -1.334 1.168 1.532
23 C16 C C19 N Y N 0 -4.458 -0.183 -0.059
24 C19 C C20 N Y N 0 -6.198 -1.144 -1.393
25 C18 C C21 N Y N 0 -6.732 -0.284 0.68
26 H1 H H1 N N N 0 5.752 -0.74 1.036
27 H2 H H2 N N N 0 5.576 -3.061 1.84
28 H3 H H3 N N N 0 3.867 -4.563 0.9
29 H4 H H4 N N N 0 2.334 -3.746 -0.845
30 H5 H H5 N N N 0 2.509 -1.424 -1.648
31 H6 H H6 N N N 0 -0.04 0.054 -1.405
32 H7 H H7 N N N 0 -5.148 0.566 1.842
33 H8 H H8 N N N 0 -4.152 -1.035 -2.017
34 H9 H H9 N N N 0 1.675 0.569 -1.023
35 H10 H H10 N N N 0 3.602 1.269 1.057
36 H11 H H11 N N N 0 3.93 0.53 -1.885
37 H12 H H12 N N N 0 5.278 0.819 -0.76
38 H13 H H13 N N N 0 2.844 3.477 0.126
39 H14 H H14 N N N 0 4.567 3.15 -0.178
40 H15 H H15 N N N 0 3.435 3.872 -2.154
41 H16 H H16 N N N 0 -2.392 -0.569 -1.752
42 H17 H H17 N N N 0 -3.385 1.031 2.099
43 H18 H H18 N N N 0 -1.035 1.653 2.449
44 H19 H H19 N N N 0 -6.523 -1.63 -2.301
45 H20 H H20 N N N 0 -7.485 -0.083 1.428



9CY : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C6 C C doub 1.38 N Y
2 C7 C8 C C sing 1.38 N Y
3 C6 C5 C C sing 1.38 N Y
4 O1 C9 O C doub 1.22 N N
5 C8 C3 C C doub 1.38 N Y
6 C5 C4 C C doub 1.38 N Y
7 C9 C10 C C sing 1.48 N N
8 C9 N C N sing 1.35 N N
9 C15 C14 C C doub 1.38 N Y
10 C15 C10 C C sing 1.4 N Y
11 C3 C4 C C sing 1.38 N Y
12 C3 C2 C C sing 1.51 N N
13 C1 N C N sing 1.46 N N
14 C1 C2 C C sing 1.53 N N
15 C1 C C C sing 1.53 N N
16 C14 C13 C C sing 1.4 N Y
17 C10 C11 C C doub 1.4 N Y
18 O C O C sing 1.43 N N
19 C20 C19 C C doub 1.38 N Y
20 C20 C16 C C sing 1.4 N Y
21 C13 C12 C C doub 1.39 N Y
22 C13 C16 C C sing 1.48 N N
23 C11 C12 C C sing 1.38 N Y
24 C19 N1 C N sing 1.32 N Y
25 C16 C17 C C doub 1.4 N Y
26 N1 C18 N C doub 1.32 N Y
27 C17 C18 C C sing 1.38 N Y
28 C4 H1 C H sing 1.08 N N
29 C5 H2 C H sing 1.08 N N
30 C6 H3 C H sing 1.08 N N
31 C7 H4 C H sing 1.08 N N
32 C8 H5 C H sing 1.08 N N
33 C15 H6 C H sing 1.08 N N
34 C17 H7 C H sing 1.08 N N
35 C20 H8 C H sing 1.08 N N
36 N H9 N H sing 0.97 N N
37 C1 H10 C H sing 1.09 N N
38 C2 H11 C H sing 1.09 N N
39 C2 H12 C H sing 1.09 N N
40 C H13 C H sing 1.09 N N
41 C H14 C H sing 1.09 N N
42 O H15 O H sing 0.97 N N
43 C14 H16 C H sing 1.08 N N
44 C12 H17 C H sing 1.08 N N
45 C11 H18 C H sing 1.08 N N
46 C19 H19 C H sing 1.08 N N
47 C18 H20 C H sing 1.08 N N



9CY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9CY 5vhb Open in New Window Bound ligand 1 1