BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3K

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N5 O

InChI:

InChI=1S/C19H16ClN5O/c1-12(14-7-15(10-21-9-14)19-22-11-18(20)24-19)26-16-4-2-3-13(8-16)17-5-6-23-25-17/h2-12H,1H3,(H,22,24)(H,23,25)/t12-/m1/s1

InChIKey:

FKQIJOHOBMULLA-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)c4[nH]cc(Cl)n4
OpenEye OEToolkits 2.0.7	CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3cccc(c3)c4ccn[nH]4
OpenEye OEToolkits 2.0.7	C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3cccc(c3)c4ccn[nH]4
CACTVS 3.385	C[CH](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)c4[nH]cc(Cl)n4
ACDLabs 14.52	Clc1nc([NH]c1)c1cc(cnc1)C(C)Oc1cccc(c1)c1ccn[NH]1

Name:

(3P)-3-(4-chloro-1H-imidazol-2-yl)-5-[(1R)-1-{[(3M)-3-(1H-pyrazol-5-yl)phenyl]oxy}ethyl]pyridine

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).