Chemical Components in the PDB

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H6R : Summary

Code

H6R

One-letter code

X

Molecule name

(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide

Formula

C21 H23 N3 O4

Formal charge

0

Molecular weight

381.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 C#CCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2
Canonical SMILES CACTVS 3.385 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)NC(=O)/C=C/c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 C#CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2

IUPAC InChI

InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1

IUPAC InChI key

QZMKOYAKHMOPIL-GIGACSBGSA-N

Has sub-components

 ELL
H6R

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-19

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned