Chemical Components in the PDB

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7YF : Summary

Code

7YF

One-letter code

X

Molecule name

(2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-[2-[[(2~{S})-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide

Formula

C13 H20 N6 O4

Formal charge

0

Molecular weight

324.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1NC(=O)C=C1)C=O
SMILES OpenEye OEToolkits 2.0.6 C1=CC(=O)NC1C(=O)NCC(=O)NC(CCCNC(=N)N)C=O
Canonical SMILES CACTVS 3.385 NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H]1NC(=O)C=C1)C=O
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/N)\NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@H]1C=CC(=O)N1

IUPAC InChI

InChI=1S/C13H20N6O4/c14-13(15)16-5-1-2-8(7-20)18-11(22)6-17-12(23)9-3-4-10(21)19-9/h3-4,7-9H,1-2,5-6H2,(H,17,23)(H,18,22)(H,19,21)(H4,14,15,16)/t8-,9+/m0/s1

IUPAC InChI key

WUOPPCVXHFRAOP-DTWKUNHWSA-N
7YF

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-14

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned