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