BioLiP

PDB

BioLiP

PDB CCD ID:

A1AN8

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl2 N2 O2

InChI:

InChI=1S/C13H18Cl2N2O2/c14-12-2-1-11(5-13(12)15)19-8-10(18)7-17-4-3-9(16)6-17/h1-2,5,9-10,18H,3-4,6-8,16H2/t9-,10+/m1/s1

InChIKey:

IIYBAUNDLOGDON-ZJUUUORDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CCN(C1)C[CH](O)COc2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1OC[C@H](CN2CC[C@H](C2)N)O)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1OCC(CN2CCC(C2)N)O)Cl)Cl
ACDLabs 12.01	NC1CCN(CC(O)COc2ccc(Cl)c(Cl)c2)C1
CACTVS 3.385	N[C@@H]1CCN(C1)C[C@H](O)COc2ccc(Cl)c(Cl)c2

Name:

(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)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).