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