Chemical Components in the PDB

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SM3 : Summary

Code

SM3

One-letter code

X

Molecule name

(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID

Systematic names

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

Formula

C13 H14 B N O3 S

Formal charge

0

Molecular weight

275.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(B(O)O)c1ccccc1)Cc2sccc2
SMILES CACTVS 3.341 OB(O)[CH](NC(=O)Cc1sccc1)c2ccccc2
SMILES OpenEye OEToolkits 1.5.0 B(C(c1ccccc1)NC(=O)Cc2cccs2)(O)O
Canonical SMILES CACTVS 3.341 OB(O)[C@@H](NC(=O)Cc1sccc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 B([C@H](c1ccccc1)NC(=O)Cc2cccs2)(O)O

IUPAC InChI

InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1

IUPAC InChI key

LGJCDEZMANATFA-ZDUSSCGKSA-N
SM3

wwPDB Information

Atom count

33 (19 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