Chemical Components in the PDB

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ESF : Summary

Code

ESF

One-letter code

X

Molecule name

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-3-methyl-~{N}-[(2~{S})-1-[(3-methyl-4-oxidanylidene-2,5-dihydro-1~{H}-3-benzazepin-5-yl)amino]-1-oxidanylidene-propan-2-yl]-2-oxidanyl-butanamide

Formula

C19 H27 N3 O4

Formal charge

0

Molecular weight

361.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](O)C(=O)N[CH](C)C(=O)N[CH]1C(=O)N(C)CCc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C(=O)NC(C)C(=O)NC1c2ccccc2CCN(C1=O)C)O
Canonical SMILES CACTVS 3.385 CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)NC1c2ccccc2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O

IUPAC InChI

InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1

IUPAC InChI key

PKXWXXPNHIWQHW-RCBQFDQVSA-N
ESF

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-21

Last modified at

2021-01-22

Status

Released

Obsoleted

Not Assigned