Chemical Components in the PDB

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SPB : Summary

Code

SPB

One-letter code

X

Molecule name

4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid
OpenEye OEToolkits 1.5.0 5-oxo-5-[[4-[(E)-2-phenylethenyl]phenyl]amino]pentanoic acid

Formula

C19 H19 N O3

Formal charge

0

Molecular weight

309.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)\C=C\c2ccccc2)CCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCC(=O)Nc1ccc(cc1)C=Cc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C=Cc2ccc(cc2)NC(=O)CCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCC(=O)Nc1ccc(cc1)/C=C/c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)\C=C\c2ccc(cc2)NC(=O)CCCC(=O)O

IUPAC InChI

InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+

IUPAC InChI key

FTXJWRRYLLRFMG-MDZDMXLPSA-N
SPB

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned