Chemical Components in the PDB

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S0Z : Summary

Code

S0Z

One-letter code

X

Molecule name

methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate

Synonyms

methyl (2R)-2-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (2~{R})-2-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate

Formula

C17 H16 B N O5

Formal charge

0

Molecular weight

325.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 B1(c2cc(ccc2CO1)C(=O)NC(c3ccccc3)C(=O)OC)O
Canonical SMILES CACTVS 3.385 COC(=O)[C@H](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 B1(c2cc(ccc2CO1)C(=O)N[C@H](c3ccccc3)C(=O)OC)O

IUPAC InChI

InChI=1S/C17H16BNO5/c1-23-17(21)15(11-5-3-2-4-6-11)19-16(20)12-7-8-13-10-24-18(22)14(13)9-12/h2-9,15,22H,10H2,1H3,(H,19,20)/t15-/m1/s1

IUPAC InChI key

QLGLQJGWGVNAIY-OAHLLOKOSA-N
S0Z

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-08-06

Status

Released

Obsoleted

Not Assigned