BioLiP

PDB

BioLiP

PDB CCD ID:

AIK

Number of entries in BioLiP:

Chemical formula:

C25 H34 N8 O4 S

InChI:

InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)

InChIKey:

VDYCDKRATGWFDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC=O)C(=O)NCCCN(C)C
CACTVS 3.341	CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(=O)NCCCN(C)C
ACDLabs 10.04	O=C(Nc1nc(C(=O)NCCCN(C)C)c(s1)C(C)C)c3cc(NC(=O)c2cc(NC=O)cn2C)cn3C

Name:

N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARBOXAMIDE

ChEMBL:

CHEMBL303041

DrugBank:

DB02295

ZINC:

ZINC000014880289

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).