BioLiP

PDB

BioLiP

PDB CCD ID:

I7Q

Number of entries in BioLiP:

Chemical formula:

C25 H35 N O4

InChI:

InChI=1S/C25H35NO4/c1-19(2)25(13-16-30-24(3,4)18-25)12-14-26(23(27)22-7-6-15-29-22)17-20-8-10-21(28-5)11-9-20/h6-11,15,19H,12-14,16-18H2,1-5H3/t25-/m1/s1

InChIKey:

SQGCJJXFRGWDAL-RUZDIDTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CN(CC[C@]2(CCOC(C)(C)C2)C(C)C)C(=O)c3occc3)cc1
OpenEye OEToolkits 2.0.7	CC(C)[C@@]1(CCOC(C1)(C)C)CCN(Cc2ccc(cc2)OC)C(=O)c3ccco3
CACTVS 3.385	COc1ccc(CN(CC[C]2(CCOC(C)(C)C2)C(C)C)C(=O)c3occc3)cc1
ACDLabs 12.01	CC(C)C1(CCN(Cc2ccc(OC)cc2)C(=O)c2ccco2)CC(C)(C)OCC1
OpenEye OEToolkits 2.0.7	CC(C)C1(CCOC(C1)(C)C)CCN(Cc2ccc(cc2)OC)C(=O)c3ccco3

Name:

N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide

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).