BioLiP

PDB

BioLiP

PDB CCD ID:

R3R

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O2

InChI:

InChI=1S/C16H13NO2/c1-2-16(19)17-14-6-4-3-5-12(14)13-9-11(10-18)7-8-15(13)17/h3-10H,2H2,1H3

InChIKey:

MSWITDIZQVDNBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)n1c2ccccc2c3c1ccc(c3)C=O
ACDLabs 12.01	CCC(=O)n1c2ccccc2c2cc(C=O)ccc21
CACTVS 3.385	CCC(=O)n1c2ccccc2c3cc(C=O)ccc13

Name:

9-propanoyl-9H-carbazole-3-carbaldehyde, bound form

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).