BioLiP

PDB

BioLiP

PDB CCD ID:

EYE

Number of entries in BioLiP:

Chemical formula:

C21 H23 N2 S

InChI:

InChI=1S/C21H22N2S/c1-4-23-19-9-6-15(13-22-3)11-18(19)17-8-7-16(12-20(17)23)21-10-5-14(2)24-21/h5-12,22H,4,13H2,1-3H3/p+1

InChIKey:

AYQRLKNUUZAQQN-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C
CACTVS 3.385	CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4

Name:

[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium

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).