BioLiP

PDB

BioLiP

PDB CCD ID:

A1AG0

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N4 O2

InChI:

InChI=1S/C22H19ClN4O2/c1-13(14-6-15(9-24-8-14)22-26-11-21(23)27-22)29-17-2-3-20-19(7-17)18-4-5-28-12-16(18)10-25-20/h2-3,6-11,13H,4-5,12H2,1H3,(H,26,27)/t13-/m1/s1

InChIKey:

ZZTIEDAGFODKQY-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5
CACTVS 3.385	C[C@@H](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5
ACDLabs 12.01	Clc1nc([NH]c1)c1cc(cnc1)C(C)Oc1cc2c3CCOCc3cnc2cc1
OpenEye OEToolkits 2.0.7	C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5
CACTVS 3.385	C[CH](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5

Name:

9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline

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).