BioLiP

PDB

BioLiP

PDB CCD ID:

A1IGE

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O3

InChI:

InChI=1S/C19H19N3O3/c1-11-8-14-15(9-12(11)2)21-18-19(24,17(14)23)5-7-22(18)13-4-6-20-16(10-13)25-3/h4,6,8-10,24H,5,7H2,1-3H3/t19-/m1/s1

InChIKey:

DUDYNUXUMAKUPK-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccn1)N2CC[C]3(O)C(=O)c4cc(C)c(C)cc4N=C23
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)N=C3C(C2=O)(CCN3c4ccnc(c4)OC)O
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)N=C3[C@](C2=O)(CCN3c4ccnc(c4)OC)O
CACTVS 3.385	COc1cc(ccn1)N2CC[C@@]3(O)C(=O)c4cc(C)c(C)cc4N=C23

Name:

(3~{a}~{S})-1-(2-methoxypyridin-4-yl)-6,7-dimethyl-3~{a}-oxidanyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

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).