BioLiP

PDB

BioLiP

PDB CCD ID:

PJ1

Number of entries in BioLiP:

Chemical formula:

C13 H16 Cl N3 O

InChI:

InChI=1S/C13H16ClN3O/c1-16(12-4-2-11(14)3-5-12)8-13(18)9-17-7-6-15-10-17/h2-7,10,13,18H,8-9H2,1H3/t13-/m1/s1

InChIKey:

KGEMWOTUFKRWDE-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(CC(Cn1ccnc1)O)c2ccc(cc2)Cl
CACTVS 3.385	CN(C[C@@H](O)Cn1ccnc1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6	CN(C[C@H](Cn1ccnc1)O)c2ccc(cc2)Cl
CACTVS 3.385	CN(C[CH](O)Cn1ccnc1)c2ccc(Cl)cc2
ACDLabs 12.01	c1(ccc(cc1)Cl)N(CC(Cn2ccnc2)O)C

Name:

(2R)-1-[(4-chlorophenyl)(methyl)amino]-3-(1H-imidazol-1-yl)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).