Chemical Components in the PDB

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BL7 : Summary

Code

BL7

One-letter code

X

Molecule name

(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

Synonyms

(S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrrol[2,3-B]quinolin-4-one

Systematic names

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

Formula

C17 H14 N2 O2

Formal charge

0

Molecular weight

278.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c4c(N=C3N(c1ccccc1)CCC23O)cccc4
SMILES CACTVS 3.341 O[C]12CCN(c3ccccc3)C1=Nc4ccccc4C2=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)N2CCC3(C2=Nc4ccccc4C3=O)O
Canonical SMILES CACTVS 3.341 O[C@@]12CCN(c3ccccc3)C1=Nc4ccccc4C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)N2CC[C@@]3(C2=Nc4ccccc4C3=O)O

IUPAC InChI

InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1

IUPAC InChI key

DOMYOVZXZIZTRD-QGZVFWFLSA-N
BL7

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-19

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned