Chemical Components in the PDB

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CPB : Summary

Code

CPB

One-letter code

X

Molecule name

2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE

Synonyms

FLAVOPIRIDOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one
OpenEye OEToolkits 1.5.0 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(1S,3S,4R)-3-hydroxy-1-methyl-piperidin-4-yl]chromen-4-one

Formula

C21 H20 Cl N O5

Formal charge

0

Molecular weight

401.84 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc4ccccc4C=2Oc1c(c(O)cc(O)c1C(=O)C=2)C3CCN(C)CC3O
SMILES CACTVS 3.341 CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
SMILES OpenEye OEToolkits 1.5.0 CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O
Canonical SMILES CACTVS 3.341 CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@]1CC[C@@H]([C@@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O

IUPAC InChI

InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1

IUPAC InChI key

BIIVYFLTOXDAOV-YVEFUNNKSA-N
CPB

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned