SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O3 S

InChI:

InChI=1S/C18H18N2O3S/c1-20(18(22)16-8-4-11-24-16)10-5-9-19-14-12-17(21)23-15-7-3-2-6-13(14)15/h2-4,6-8,11-12,19H,5,9-10H2,1H3

InChIKey:

GHTHAUJPTBYQOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3
CACTVS 3.385	CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3

Name:

~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide

ChEMBL:

ZINC:

ZINC000101665954

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).