BioLiP

PDB

BioLiP

PDB CCD ID:

CZT

Number of entries in BioLiP:

Chemical formula:

C22 H34 N2 O5

InChI:

InChI=1S/C22H34N2O5/c1-16-12-24(13-17(2)28-16)14-19(25)15-27-23-11-18-8-9-21(26-3)22(10-18)29-20-6-4-5-7-20/h8-11,16-17,19-20,25H,4-7,12-15H2,1-3H3/b23-11+/t16-,17+,19-/m1/s1

InChIKey:

QBFMCJASXXCKML-QJCGALALSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1CN(CC(O1)C)CC(CON=Cc2ccc(c(c2)OC3CCCC3)OC)O
CACTVS 3.385	COc1ccc(C=NOC[CH](O)CN2C[CH](C)O[CH](C)C2)cc1OC3CCCC3
CACTVS 3.385	COc1ccc(\C=N\OC[C@H](O)CN2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC3
OpenEye OEToolkits 2.0.6	C[C@@H]1CN(C[C@@H](O1)C)C[C@H](CO/N=C/c2ccc(c(c2)OC3CCCC3)OC)O

Name:

(2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol

ZINC:

ZINC000169300404

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).