BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5D

Number of entries in BioLiP:

Chemical formula:

C18 H26 Cl N3 O

InChI:

InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m1/s1

InChIKey:

XXSMGPRMXLTPCZ-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl)CCO
CACTVS 3.385	CCN(CCO)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 2.0.7	CCN(CCCC(C)Nc1ccnc2c1ccc(c2)Cl)CCO
CACTVS 3.385	CCN(CCO)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12

Name:

Hydroxychloroquine;
2-[[(4~{R})-4-[(7-chloranylquinolin-4-yl)amino]pentyl]-ethyl-amino]ethanol

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).