BioLiP

PDB

BioLiP

PDB CCD ID:

HP1

Number of entries in BioLiP:

Chemical formula:

C31 H41 N11 O6

InChI:

InChI=1S/C31H41N11O6/c1-38(2)12-7-9-32-24(43)8-10-34-28(45)22-14-19(16-40(22)4)35-29(46)23-15-20(17-41(23)5)36-30(47)25-26(44)21(18-42(25)6)37-31(48)27-33-11-13-39(27)3/h11,13-18,44H,7-10,12H2,1-6H3,(H,32,43)(H,34,45)(H,35,46)(H,36,47)(H,37,48)

InChIKey:

LNQWOHIRWNQTSI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1ccnc1C(=O)Nc2cn(c(c2O)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C
CACTVS 3.385	CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3n(C)cc(NC(=O)c4nccn4C)c3O)cn2C)cn1C

Name:

~{N}-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-4-oxidanyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide;
IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE

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).