BioLiP

PDB

BioLiP

PDB CCD ID:

FPU

Number of entries in BioLiP:

Chemical formula:

C26 H24 N4 O4

InChI:

InChI=1S/C26H24N4O4/c1-32-23-13-19-20(14-24(23)33-2)27-11-10-22(19)34-17-8-9-25(28-15-17)30-26(31)29-21-12-18(21)16-6-4-3-5-7-16/h3-11,13-15,18,21H,12H2,1-2H3,(H2,28,29,30,31)/t18-,21+/m0/s1

InChIKey:

MRWNNBQFJVSSHG-GHTZIAJQSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc2nccc(Oc3ccc(NC(=O)N[CH]4C[CH]4c5ccccc5)nc3)c2cc1OC
OpenEye OEToolkits 1.7.2	COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)NC4CC4c5ccccc5
ACDLabs 12.01	O=C(Nc3ncc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)NC5CC5c4ccccc4
OpenEye OEToolkits 1.7.2	COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)N[C@@H]4C[C@H]4c5ccccc5
CACTVS 3.370	COc1cc2nccc(Oc3ccc(NC(=O)N[C@@H]4C[C@H]4c5ccccc5)nc3)c2cc1OC

Name:

1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea

ZINC:

ZINC000089469759

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).