BioLiP

PDB

BioLiP

PDB CCD ID:

P0Q

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl N O

InChI:

InChI=1S/C13H18ClNO/c1-9-12(16-8-13(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3/t9-,12+/m1/s1

InChIKey:

KLPHSXVQSDRPPX-SKDRFNHKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1NC(C)(C)CO[C@@H]1c2cccc(Cl)c2
CACTVS 3.385	C[CH]1NC(C)(C)CO[CH]1c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	C[C@@H]1[C@H](OCC(N1)(C)C)c2cccc(c2)Cl
OpenEye OEToolkits 2.0.7	CC1C(OCC(N1)(C)C)c2cccc(c2)Cl

Name:

(2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine

ZINC:

ZINC000036673008

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).