BioLiP

PDB

BioLiP

PDB CCD ID:

51W

Number of entries in BioLiP:

Chemical formula:

C18 H24 I N7 O

InChI:

InChI=1S/C18H24IN7O/c19-15-12-22-17(25-16(15)21-8-4-7-20)23-13-5-3-6-14(11-13)24-18(27)26-9-1-2-10-26/h3,5-6,11-12H,1-2,4,7-10,20H2,(H,24,27)(H2,21,22,23,25)

InChIKey:

ZYLHCSSOEGIFAO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
ACDLabs 12.01	N(c1ncc(c(NCCCN)n1)I)c3cc(NC(N2CCCC2)=O)ccc3
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCN)I

Name:

N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide

ChEMBL:

CHEMBL3605056

ZINC:

ZINC000263621370

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).