Chemical Components in the PDB

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A1H2I : Summary

Code

A1H2I

One-letter code

W

Molecule name

(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid

Formula

C11 H12 N2 O4

Formal charge

0

Molecular weight

236.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1O)C(C(=O)N2)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](C[C@@H]1C(=O)Nc2ccc(O)cc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1O)[C@@H](C(=O)N2)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1

IUPAC InChI key

IXNGTLBBIIEEIO-YUMQZZPRSA-N
A1H2I

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

2024-01-18

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned