BioLiP

PDB

BioLiP

PDB CCD ID:

A1AV1

Number of entries in BioLiP:

Chemical formula:

C23 H21 N5 O3

InChI:

InChI=1S/C23H21N5O3/c1-28(13-20-12-22(31-26-20)14-2-3-14)23(29)18-9-17(10-19(11-18)25-27-24)15-4-5-21-16(8-15)6-7-30-21/h4-5,8-12,14H,2-3,6-7,13H2,1H3

InChIKey:

QUHPTGKAAIBODP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(Cc1cc(on1)C1CC1)C(=O)c1cc(cc(\N=[N+]=[N-])c1)c1ccc2OCCc2c1
OpenEye OEToolkits 2.0.7	CN(Cc1cc(on1)C2CC2)C(=O)c3cc(cc(c3)N=[N+]=[N-])c4ccc5c(c4)CCO5
CACTVS 3.385	CN(Cc1cc(on1)C2CC2)C(=O)c3cc(cc(c3)c4ccc5OCCc5c4)N=[N+]=[N-]

Name:

(5P)-3-azido-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbenzamide

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).