Chemical Components in the PDB

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7YR : Summary

Code

7YR

One-letter code

X

Molecule name

(2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-[2-[[(2~{S})-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide

Formula

C19 H28 N8 O6

Formal charge

0

Molecular weight

464.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1CCC(=O)N1)C(=O)Nc2ccc(cc2)N(O)O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C2CCC(=O)N2)N(O)O
Canonical SMILES CACTVS 3.385 NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@H]1CCC(=O)N1)C(=O)Nc2ccc(cc2)N(O)O
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\N)/NCCC[C@@H](C(=O)Nc1ccc(cc1)N(O)O)NC(=O)CNC(=O)[C@H]2CCC(=O)N2

IUPAC InChI

InChI=1S/C19H28N8O6/c20-19(21)22-9-1-2-13(18(31)24-11-3-5-12(6-4-11)27(32)33)26-16(29)10-23-17(30)14-7-8-15(28)25-14/h3-6,13-14,32-33H,1-2,7-10H2,(H,23,30)(H,24,31)(H,25,28)(H,26,29)(H4,20,21,22)/t13-,14+/m0/s1

IUPAC InChI key

SMBOPPKPUARFHS-UONOGXRCSA-N

Has sub-components

7YO , GLY , ARG , NIT
7YR

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-15

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned