Chemical Components in the PDB

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1YV : Summary

Code

1YV

One-letter code

X

Molecule name

N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide
OpenEye OEToolkits 1.7.6 N-[(2R)-2-[4-(4-cyanophenyl)phenyl]propyl]propane-2-sulfonamide

Formula

C19 H22 N2 O2 S

Formal charge

0

Molecular weight

342.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2
SMILES CACTVS 3.385 CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N
SMILES OpenEye OEToolkits 1.7.6 CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N
Canonical SMILES CACTVS 3.385 CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N

IUPAC InChI

InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m0/s1

IUPAC InChI key

HOQAVGZLYRYHSO-HNNXBMFYSA-N
1YV

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-08

Last modified at

2013-11-29

Status

Released

Obsoleted

Not Assigned



1YV : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O23 O O23 N N N 0 4.715 0.422 -1.773
2 S24 S S24 N N N 0 5.084 0.223 -0.415
3 O22 O O22 N N N 0 6.295 -0.438 -0.075
4 C18 C C18 N N N 0 4.915 1.765 0.524
5 C2 C C2 N N N 0 5.114 1.48 2.013
6 C1 C C1 N N N 0 5.969 2.769 0.051
7 N21 N N21 N N N 0 3.898 -0.762 0.19
8 C12 C C12 N N N 0 2.488 -0.409 0.005
9 C19 C C19 R N N 0 1.613 -1.627 0.309
10 C3 C C3 N N N 0 1.893 -2.725 -0.719
11 C17 C C17 N Y N 0 0.16 -1.232 0.239
12 C10 C C10 N Y N 0 -0.646 -1.373 1.354
13 C11 C C11 N Y N 0 -0.36 -0.724 -0.938
14 C9 C C9 N Y N 0 -1.688 -0.355 -1.006
15 C16 C C16 N Y N 0 -2.506 -0.495 0.114
16 C8 C C8 N Y N 0 -1.977 -1.013 1.296
17 C15 C C15 N Y N 0 -3.934 -0.101 0.047
18 C6 C C6 N Y N 0 -4.749 -0.242 1.17
19 C7 C C7 N Y N 0 -4.459 0.417 -1.137
20 C5 C C5 N Y N 0 -5.784 0.784 -1.2
21 C14 C C14 N Y N 0 -6.603 0.638 -0.078
22 C4 C C4 N Y N 0 -6.075 0.124 1.11
23 C13 C C13 N N N 0 -7.982 1.019 -0.142
24 N20 N N20 N N N 0 -9.076 1.322 -0.193
25 H1 H H1 N N N 0 3.92 2.181 0.363
26 H2 H H2 N N N 0 5.012 2.407 2.578
27 H3 H H3 N N N 0 4.363 0.765 2.35
28 H4 H H4 N N N 0 6.109 1.064 2.174
29 H5 H H5 N N N 0 5.826 2.972 -1.01
30 H6 H H6 N N N 0 5.867 3.695 0.615
31 H7 H H7 N N N 0 6.963 2.353 0.211
32 H8 H H8 N N N 0 4.136 -1.572 0.666
33 H9 H H9 N N N 0 2.226 0.405 0.682
34 H10 H H10 N N N 0 2.324 -0.092 -1.025
35 H11 H H11 N N N 0 1.841 -1.997 1.308
36 H12 H H12 N N N 0 1.665 -2.354 -1.718
37 H13 H H13 N N N 0 2.944 -3.01 -0.668
38 H14 H H14 N N N 0 1.27 -3.592 -0.502
39 H15 H H15 N N N 0 -0.234 -1.765 2.272
40 H16 H H16 N N N 0 0.275 -0.615 -1.805
41 H17 H H17 N N N 0 -2.092 0.046 -1.924
42 H18 H H18 N N N 0 -2.607 -1.125 2.167
43 H19 H H19 N N N 0 -4.34 -0.64 2.088
44 H20 H H20 N N N 0 -3.825 0.53 -2.004
45 H21 H H21 N N N 0 -6.19 1.185 -2.117
46 H22 H H22 N N N 0 -6.706 0.014 1.979



1YV : 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 C3 C19 C C sing 1.53 N N
2 C7 C5 C C doub 1.38 N Y
3 C7 C15 C C sing 1.39 N Y
4 C5 C14 C C sing 1.4 N Y
5 C9 C16 C C doub 1.39 N Y
6 C9 C11 C C sing 1.38 N Y
7 C16 C15 C C sing 1.48 N N
8 C16 C8 C C sing 1.39 N Y
9 C15 C6 C C doub 1.39 N Y
10 C11 C17 C C doub 1.38 N Y
11 C17 C10 C C sing 1.38 N Y
12 C17 C19 C C sing 1.51 N N
13 C10 C8 C C doub 1.38 N Y
14 C19 C12 C C sing 1.53 N N
15 C14 C13 C C sing 1.43 N N
16 C14 C4 C C doub 1.4 N Y
17 N20 C13 N C trip 1.14 N N
18 C6 C4 C C sing 1.38 N Y
19 C12 N21 C N sing 1.47 N N
20 O23 S24 O S doub 1.42 N N
21 N21 S24 N S sing 1.66 N N
22 S24 C18 S C sing 1.81 N N
23 S24 O22 S O doub 1.42 N N
24 C18 C2 C C sing 1.53 N N
25 C18 C1 C C sing 1.53 N N
26 C18 H1 C H sing 1.09 N N
27 C2 H2 C H sing 1.09 N N
28 C2 H3 C H sing 1.09 N N
29 C2 H4 C H sing 1.09 N N
30 C1 H5 C H sing 1.09 N N
31 C1 H6 C H sing 1.09 N N
32 C1 H7 C H sing 1.09 N N
33 N21 H8 N H sing 0.97 N N
34 C12 H9 C H sing 1.09 N N
35 C12 H10 C H sing 1.09 N N
36 C19 H11 C H sing 1.09 N N
37 C3 H12 C H sing 1.09 N N
38 C3 H13 C H sing 1.09 N N
39 C3 H14 C H sing 1.09 N N
40 C10 H15 C H sing 1.08 N N
41 C11 H16 C H sing 1.08 N N
42 C9 H17 C H sing 1.08 N N
43 C8 H18 C H sing 1.08 N N
44 C6 H19 C H sing 1.08 N N
45 C7 H20 C H sing 1.08 N N
46 C5 H21 C H sing 1.08 N N
47 C4 H22 C H sing 1.08 N N



1YV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1YV 4lz5 Open in New Window Bound ligand 2 1