SEQ2FUN

BioLiP

PDB CCD ID: P44
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N7
InChI: InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)
InChIKey: NCVMTHVSAJMOPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4
ACDLabs 10.04N#Cc4cnn1c4nc(nc1Nc2ccccc2)NCC3CCCCC3
CACTVS 3.341N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12
Name:2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
ChEMBL: CHEMBL438303
DrugBank: DB08353
ZINC: ZINC000016052397
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).