BioLiP

PDB

BioLiP

PDB CCD ID:

N55

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N2 O

InChI:

InChI=1S/C18H15ClN2O/c1-2-17(21-10-9-20-12-21)14-5-3-13(4-6-14)15-7-8-18(22)16(19)11-15/h2-12,17,22H,1H2/t17-/m1/s1

InChIKey:

BOCKNSHTLMSFKF-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C=CC(c1ccc(cc1)c2ccc(c(c2)Cl)O)n3ccnc3
CACTVS 3.385	Oc1ccc(cc1Cl)c2ccc(cc2)[CH](C=C)n3ccnc3
CACTVS 3.385	Oc1ccc(cc1Cl)c2ccc(cc2)[C@@H](C=C)n3ccnc3
OpenEye OEToolkits 2.0.7	C=C[C@H](c1ccc(cc1)c2ccc(c(c2)Cl)O)n3ccnc3

Name:

2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol

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).