BioLiP

PDB

BioLiP

PDB CCD ID:

73G

Number of entries in BioLiP:

Chemical formula:

C14 H15 N O4

InChI:

InChI=1S/C14H15NO4/c1-2-3-8-19-12(16)9-15-11-7-5-4-6-10(11)13(17)14(15)18/h4-7H,2-3,8-9H2,1H3

InChIKey:

KSZFFJNYVZVNIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CCCCOC(=O)CN1c2ccccc2C(=O)C1=O
CACTVS 3.385	CCCCOC(=O)CN1C(=O)C(=O)c2ccccc12

Name:

butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate

ZINC:

ZINC000009583261

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).