SEQ2FUN

BioLiP

PDB CCD ID: 9OL
Number of entries in BioLiP: 2
Chemical formula: C21 H26 N4
InChI: InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25)
InChIKey: CFHXHGOVQUZDEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C
CACTVS 3.385CC1(C)Cc2cc(ccc2c3ncnc(N)c13)C(=C)C4CCNCC4
OpenEye OEToolkits 2.0.6CC1(Cc2cc(ccc2-c3c1c(ncn3)N)C(=C)C4CCNCC4)C
Name:5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
ChEMBL: CHEMBL4755730
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).