SEQ2FUN

BioLiP

PDB CCD ID: 24V
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N8
InChI: InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
InChIKey: MCPPMOSBWNMSOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24
ACDLabs 12.01n1cc(ccc1Nc4nc3n(c2c(ccnc2)c3cn4)C5CCCC5)N6CCNCC6
OpenEye OEToolkits 1.9.2c1cc(ncc1N2CCNCC2)Nc3ncc4c5ccncc5n(c4n3)C6CCCC6
Name:9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine
ChEMBL: CHEMBL3237442
ZINC: ZINC000087493449
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).