Chemical Components in the PDB

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V35 : Summary

Code

V35

One-letter code

X

Molecule name

D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID

Synonyms

D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1S)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.5.0 [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxy-boron

Formula

C10 H14 B Cl N O4

Formal charge

-1

Molecular weight

258.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O
SMILES OpenEye OEToolkits 1.5.0 [B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 [B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O

IUPAC InChI

InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1

IUPAC InChI key

FPCXTDQHLFRWCJ-SNVBAGLBSA-N
V35

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned