BioLiP

PDB

BioLiP

PDB CCD ID:

EK2

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl2 N4 O2

InChI:

InChI=1S/C18H16Cl2N4O2/c19-13-5-11(6-14(20)8-13)15-10-22-23-17(15)12-7-16(21-9-12)18(25)24-1-3-26-4-2-24/h5-10,21H,1-4H2,(H,22,23)

InChIKey:

BLRDCIBLWJFEDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c3cc(c2c(c1cc(Cl)cc(Cl)c1)cnn2)cn3)N4CCOCC4
CACTVS 3.370	Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)N4CCOCC4
OpenEye OEToolkits 1.7.6	c1c(cc(cc1Cl)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4

Name:

{4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone

ZINC:

ZINC000038446866

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).