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BioLiP

PDB CCD ID: 51W
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
ACDLabs 12.01N(c1ncc(c(NCCCN)n1)I)c3cc(NC(N2CCCC2)=O)ccc3
OpenEye OEToolkits 1.9.2c1cc(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, Peter L 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).

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