BioLiP

PDB

BioLiP

PDB CCD ID:

P1Q

Number of entries in BioLiP:

Chemical formula:

C15 H22 Cl N O3

InChI:

InChI=1S/C15H22ClNO3/c1-11-9-20-15(12-4-3-5-13(16)6-12)8-17(11)7-14(18)10-19-2/h3-6,11,14-15,18H,7-10H2,1-2H3/t11-,14?,15-/m0/s1

InChIKey:

TXSZONYEDFRDCI-NGKXAEKTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCC(O)CN1C[CH](OC[CH]1C)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	CC1COC(CN1CC(COC)O)c2cccc(c2)Cl
OpenEye OEToolkits 2.0.7	C[C@H]1CO[C@@H](CN1CC(COC)O)c2cccc(c2)Cl
CACTVS 3.385	COCC(O)CN1C[C@H](OC[C@@H]1C)c2cccc(Cl)c2

Name:

1-[(2~{R},5~{S})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol

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).