Chemical Components in the PDB

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II1 : Summary

Code

II1

One-letter code

D

Molecule name

Aspergillomarasmine A

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]amino]butanedioic acid

Formula

C10 H17 N3 O8

Formal charge

0

Molecular weight

307.257 Da

SMILES

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

IUPAC InChI

InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1

IUPAC InChI key

XFTWUNOVBCHBJR-ZLUOBGJFSA-N
II1

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

Yes

Standard parent

ASP

Defined at

2023-05-04

Last modified at

2024-04-05

Status

Released

Obsoleted

Not Assigned