SEQ2FUN

BioLiP

PDB CCD ID: 0T8
Number of entries in BioLiP: 1
Chemical formula: C24 H33 N7 O2
InChI: InChI=1S/C24H33N7O2/c32-21-7-3-15-31(21)16-4-11-26-23(33)20-17-28-24(27-14-10-18-8-12-25-13-9-18)30-22(20)29-19-5-1-2-6-19/h8-9,12-13,17,19H,1-7,10-11,14-16H2,(H,26,33)(H2,27,28,29,30)
InChIKey: GAAYKHMHVHFOKV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCCc3ccncc3)CCC4
OpenEye OEToolkits 1.7.6c1cnccc1CCNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O
CACTVS 3.370O=C1CCCN1CCCNC(=O)c2cnc(NCCc3ccncc3)nc2NC4CCCC4
Name:4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide
ChEMBL: CHEMBL2312308
ZINC: ZINC000095596085
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).