Chemical Components in the PDB

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SM2 : Summary

Code

SM2

One-letter code

X

Molecule name

(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}benzoic acid
OpenEye OEToolkits 1.5.0 3-[(R)-dihydroxyboranyl-(2-thiophen-2-ylethanoylamino)methyl]benzoic acid

Formula

C14 H14 B N O5 S

Formal charge

0

Molecular weight

319.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(B(O)O)c1cc(C(=O)O)ccc1)Cc2sccc2
SMILES CACTVS 3.341 OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 B(C(c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
Canonical SMILES CACTVS 3.341 OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O

IUPAC InChI

InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1

IUPAC InChI key

HQLQTGGLHBYZSA-ZDUSSCGKSA-N
SM2

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-10-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned