BioLiP

PDB

BioLiP

PDB CCD ID:

BL4

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O2

InChI:

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

InChIKey:

NJBBBRZNBVLTRZ-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cccc2c1C(=O)C3(CCN(C3=N2)c4ccccc4)O
CACTVS 3.341	Cc1cccc2N=C3N(CC[C]3(O)C(=O)c12)c4ccccc4
OpenEye OEToolkits 1.5.0	Cc1cccc2c1C(=O)[C@@]3(CCN(C3=N2)c4ccccc4)O
ACDLabs 10.04	O=C2c4c(cccc4N=C3N(c1ccccc1)CCC23O)C
CACTVS 3.341	Cc1cccc2N=C3N(CC[C@@]3(O)C(=O)c12)c4ccccc4

Name:

(3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one;
S-3a-hydroxy-5-methyl-1-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]quinolin-4-one

ChEMBL:

CHEMBL1231375

DrugBank:

DB07468

ZINC:

ZINC000024970237

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).