Chemical Components in the PDB

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SD0 : Summary

Code

SD0

One-letter code

X

Molecule name

(S)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-oxidanyl-1,3-dioxa-2-boranuidacyclohex-2-yl]phenyl]propanoic acid

Formula

C13 H20 B N2 O6

Formal charge

-1

Molecular weight

311.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 [B-]1(OCC(CO1)(CO)N)(c2ccc(cc2)CC(C(=O)O)N)O
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [B-]1(OCC(CO1)(CO)N)(c2ccc(cc2)C[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C13H20BN2O6/c15-11(12(18)19)5-9-1-3-10(4-2-9)14(20)21-7-13(16,6-17)8-22-14/h1-4,11,17,20H,5-8,15-16H2,(H,18,19)/q-1/t11-,13-,14+/m0/s1

IUPAC InChI key

ODSWUTOGRMJOFF-FPMFFAJLSA-N
SD0

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-30

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned