BioLiP

PDB

BioLiP

PDB CCD ID:

BL7

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O2

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

InChIKey:

DOMYOVZXZIZTRD-QGZVFWFLSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL1231378

DrugBank:

DB07470

ZINC:

ZINC000024970238

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).