Chemical Components in the PDB

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BOU : Summary

Code

BOU

One-letter code

X

Molecule name

(2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Synonyms

CBAP, open form
benzoyl-6-amino penicilloic acid, open form

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.2 (2R,4S)-2-[(1R)-1-[[2-(2-carboxyphenyl)phenyl]carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Formula

C22 H22 N2 O6 S

Formal charge

0

Molecular weight

442.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3ccccc3c2ccccc2C(=O)O
SMILES CACTVS 3.370 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O
SMILES OpenEye OEToolkits 1.7.2 CC1(C(NC(S1)C(C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C
Canonical SMILES CACTVS 3.370 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)c2ccccc2c3ccccc3C(O)=O)C=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)c2ccccc2c3ccccc3C(=O)O)C(=O)O)C

IUPAC InChI

InChI=1S/C22H22N2O6S/c1-22(2)17(21(29)30)24-19(31-22)16(11-25)23-18(26)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20(27)28/h3-11,16-17,19,24H,1-2H3,(H,23,26)(H,27,28)(H,29,30)/t16-,17+,19-/m1/s1

IUPAC InChI key

RFZQTRAFQUXQJP-ZIFCJYIRSA-N
BOU

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned