BioLiP

PDB

BioLiP

PDB CCD ID:

TU7

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl2 N O2

InChI:

InChI=1S/C17H15Cl2NO2/c18-13-6-7-14(15(19)10-13)17(21)20-8-9-22-16(11-20)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2/t16-/m1/s1

InChIKey:

GMCUGOLAHOHCSS-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H]2CN(CCO2)C(=O)c3ccc(cc3Cl)Cl
CACTVS 3.385	Clc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3
CACTVS 3.385	Clc1ccc(c(Cl)c1)C(=O)N2CCO[CH](C2)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CN(CCO2)C(=O)c3ccc(cc3Cl)Cl
ACDLabs 12.01	C(c1ccc(cc1Cl)Cl)(N3CC(c2ccccc2)OCC3)=O

Name:

(2,4-dichlorophenyl)[(2S)-2-phenylmorpholin-4-yl]methanone

ZINC:

ZINC000012441513

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).