BioLiP

PDB

BioLiP

PDB CCD ID:

YBL

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl2 N O

InChI:

InChI=1S/C17H17Cl2NO/c1-3-12(2)21-17(14-5-4-8-20-11-14)9-13-6-7-15(18)10-16(13)19/h4-12H,3H2,1-2H3/t12-/m0/s1

InChIKey:

GDYZZBINQYUQBF-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)OC(=Cc1ccc(Cl)cc1Cl)c2cccnc2
OpenEye OEToolkits 2.0.7	CC[C@@H](C)O/C(=C\c1ccc(cc1Cl)Cl)/c2cccnc2
OpenEye OEToolkits 2.0.7	CCC(C)OC(=Cc1ccc(cc1Cl)Cl)c2cccnc2
CACTVS 3.385	CC[C@@H](C)OC(=C\c1ccc(Cl)cc1Cl)/c2cccnc2
ACDLabs 12.01	Clc1ccc(/C=C(\OC(C)CC)c2cccnc2)c(Cl)c1

Name:

3-[(Z)-1-{[(2S)-butan-2-yl]oxy}-2-(2,4-dichlorophenyl)ethenyl]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).