BioLiP

PDB

BioLiP

PDB CCD ID:

H4L

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O3

InChI:

InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1

InChIKey:

ADTNNAQOIVHYIK-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3
OpenEye OEToolkits 2.0.7	C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O
OpenEye OEToolkits 2.0.7	CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O
CACTVS 3.385	C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3

Name:

3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol

ChEMBL:

CHEMBL4752810

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).