Chemical Components in the PDB

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Y96 : Summary

Code

Y96

One-letter code

X

Molecule name

5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
OpenEye OEToolkits 2.0.7 5-[(~{E})-hydroxyiminomethyl]-2-methyl-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]benzamide

Formula

C21 H20 N2 O2

Formal charge

0

Molecular weight

332.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(ccc(\C=N\O)c1)C)NC(C)c2cccc3c2cccc3
SMILES CACTVS 3.385 C[CH](NC(=O)c1cc(ccc1C)C=NO)c2cccc3ccccc23
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)C=NO
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)c1cc(ccc1C)\C=N\O)c2cccc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)/C=N/O

IUPAC InChI

InChI=1S/C21H20N2O2/c1-14-10-11-16(13-22-25)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-13,15,25H,1-2H3,(H,23,24)/b22-13+/t15-/m1/s1

IUPAC InChI key

UTAGJMUNTWRPTE-IKMPRTQCSA-N
Y96

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

2020-11-10

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned