Chemical Components in the PDB

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58K : Summary

Code

58K

One-letter code

X

Molecule name

cyclopeptin

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
OpenEye OEToolkits 1.9.2 (3S)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

Formula

C17 H16 N2 O2

Formal charge

0

Molecular weight

280.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(N(C(Cc1ccccc1)C(=O)Nc3c2cccc3)C)=O
SMILES CACTVS 3.385 CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
SMILES OpenEye OEToolkits 1.9.2 CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccccc3
Canonical SMILES CACTVS 3.385 CN1[C@@H](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccccc3

IUPAC InChI

InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1

IUPAC InChI key

KSQNKZMAMGACTL-HNNXBMFYSA-N
58K

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-20

Last modified at

2015-11-20

Status

Released

Obsoleted

Not Assigned