Chemical Components in the PDB

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7ID : Summary

Code

7ID

One-letter code

D

Molecule name

(2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 L-beta-aspartyl-L-arginine
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-carbamimidamido-pentanoic acid

Formula

C10 H19 N5 O5

Formal charge

0

Molecular weight

289.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CCCNC(=N)N)C(=O)O)CC(N)C(=O)O
SMILES CACTVS 3.385 N[CH](CC(=O)N[CH](CCCNC(N)=N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CC(C(=O)O)NC(=O)CC(C(=O)O)N)CNC(=N)N
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1

IUPAC InChI key

QCGCETFHYOEVAI-WDSKDSINSA-N
7ID

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ASP

Defined at

2021-08-11

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned