SEQ2FUN

BioLiP

PDB CCD ID: A1BLV
Number of entries in BioLiP: 1
Chemical formula: C25 H26 N6
InChI: InChI=1S/C25H26N6/c1-27-25-29-23(17-6-4-8-19(14-17)31-12-2-3-13-31)15-24(30-25)28-22-11-10-20-18(16-26)7-5-9-21(20)22/h4-9,14-15,22H,2-3,10-13H2,1H3,(H2,27,28,29,30)/t22-/m1/s1
InChIKey: AAOXHEZQAFYPKY-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(N[CH]2CCc3c(cccc23)C#N)cc(n1)c4cccc(c4)N5CCCC5
OpenEye OEToolkits 3.1.0.0CNc1nc(cc(n1)NC2CCc3c2cccc3C#N)c4cccc(c4)N5CCCC5
ACDLabs 14.52N#Cc1cccc2c1CCC2Nc1cc(nc(NC)n1)c1cccc(c1)N1CCCC1
OpenEye OEToolkits 3.1.0.0CNc1nc(cc(n1)N[C@@H]2CCc3c2cccc3C#N)c4cccc(c4)N5CCCC5
CACTVS 3.385CNc1nc(N[C@@H]2CCc3c(cccc23)C#N)cc(n1)c4cccc(c4)N5CCCC5
Name:(1R)-1-({(6M)-2-(methylamino)-6-[3-(pyrrolidin-1-yl)phenyl]pyrimidin-4-yl}amino)-2,3-dihydro-1H-indene-4-carbonitrile
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).