BioLiP

PDB

BioLiP

PDB CCD ID:

8C1

Number of entries in BioLiP:

Chemical formula:

C18 H23 N3 O3

InChI:

InChI=1S/C18H23N3O3/c1-11(2)23-17-9-13-15(8-14(17)18(19)22)21-7-5-16(13)24-12-4-3-6-20-10-12/h5,7-9,11-12,20H,3-4,6,10H2,1-2H3,(H2,19,22)/t12-/m1/s1

InChIKey:

WFDCRJQKOODGGI-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Oc1cc2c(O[CH]3CCCNC3)ccnc2cc1C(N)=O
CACTVS 3.385	CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O
OpenEye OEToolkits 2.0.6	CC(C)Oc1cc2c(ccnc2cc1C(=O)N)O[C@@H]3CCCNC3
OpenEye OEToolkits 2.0.6	CC(C)Oc1cc2c(ccnc2cc1C(=O)N)OC3CCCNC3
ACDLabs 12.01	c21cc(OC(C)C)c(cc1nccc2OC3CCCNC3)C(N)=O

Name:

4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide

ChEMBL:

CHEMBL4061493

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).