BioLiP

PDB

BioLiP

PDB CCD ID:

WH7

Number of entries in BioLiP:

Chemical formula:

C10 H13 Cl2 N O

InChI:

InChI=1S/C10H13Cl2NO/c1-7(14)5-13-6-8-9(11)3-2-4-10(8)12/h2-4,7,13-14H,5-6H2,1H3/t7-/m1/s1

InChIKey:

BNJMFYUVZZATLR-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](O)CNCc1c(Cl)cccc1Cl
OpenEye OEToolkits 2.0.7	C[C@@H](CNCc1c(cccc1Cl)Cl)O
CACTVS 3.385	C[CH](O)CNCc1c(Cl)cccc1Cl
OpenEye OEToolkits 2.0.7	CC(CNCc1c(cccc1Cl)Cl)O
ACDLabs 12.01	c1(c(cccc1Cl)Cl)CNCC(C)O

Name:

(2R)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol

ZINC:

ZINC000000576511

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).