Chemical Components in the PDB

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BIT : Summary

Code

BIT

One-letter code

X

Molecule name

(-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQUINOLIN-4-ONE

Synonyms

(S)-BLEBBISTATIN, (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3,3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3aS)-3a-hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
OpenEye OEToolkits 1.5.0 (3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

Formula

C18 H16 N2 O2

Formal charge

0

Molecular weight

292.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c4c(N=C3N(c1ccccc1)CCC23O)ccc(c4)C
SMILES CACTVS 3.341 Cc1ccc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)C(=O)C3(CCN(C3=N2)c4ccccc4)O
Canonical SMILES CACTVS 3.341 Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc2c(c1)C(=O)[C@@]3(CCN(C3=N2)c4ccccc4)O

IUPAC InChI

InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1

IUPAC InChI key

LZAXPYOBKSJSEX-GOSISDBHSA-N
BIT

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned