SEQ2FUN

BioLiP

PDB CCD ID: 0K6
Number of entries in BioLiP: 2
Chemical formula: C23 H30 N8 O2
InChI: InChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(33)19-12-16(14-29(19)2)26-23-25-13-15-11-18(20(24)32)31(21(15)27-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H2,24,32)(H,25,26,27)
InChIKey: CXCXNZWXDOVZBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc2cn3)C4CCCC4)cn5C
OpenEye OEToolkits 1.7.6Cn1cc(cc1C(=O)N2CCN(CC2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N
CACTVS 3.370CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C
Name:7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
ChEMBL: CHEMBL2029903
ZINC: ZINC000084670590
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).