BioLiP

PDB

BioLiP

PDB CCD ID:

S8Q

Number of entries in BioLiP:

Chemical formula:

C22 H32 N2 O5

InChI:

InChI=1S/C22H32N2O5/c1-15-12-24(13-16(2)28-15)22(25)14-27-23-17(3)18-9-10-20(26-4)21(11-18)29-19-7-5-6-8-19/h9-11,15-16,19H,5-8,12-14H2,1-4H3/b23-17-/t15-,16-/m0/s1

InChIKey:

FNQKMGFRSDCOQF-YOYLNRMTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1OC2CCCC2)\C(C)=N/OCC(=O)N3C[C@H](C)O[C@@H](C)C3
OpenEye OEToolkits 2.0.7	C[C@H]1CN(C[C@@H](O1)C)C(=O)CO/N=C(/C)\c2ccc(c(c2)OC3CCCC3)OC
OpenEye OEToolkits 2.0.7	CC1CN(CC(O1)C)C(=O)CON=C(C)c2ccc(c(c2)OC3CCCC3)OC
CACTVS 3.385	COc1ccc(cc1OC2CCCC2)C(C)=NOCC(=O)N3C[CH](C)O[CH](C)C3

Name:

2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone

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).