SEQ2FUN

BioLiP

PDB CCD ID: LBD
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N7
InChI: InChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1
InChIKey: NPABSCSMTWXIFP-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CNCCN1c2nc3ccccc3c(n2)Nc4cc(n[nH]4)C(C)(C)C
ACDLabs 12.01CC1CNCCN1c2nc(c3c(n2)cccc3)Nc4nnc(C(C)(C)C)c4
OpenEye OEToolkits 2.0.7C[C@@H]1CNCCN1c2nc3ccccc3c(n2)Nc4cc(n[nH]4)C(C)(C)C
CACTVS 3.385C[C@@H]1CNCCN1c2nc(Nc3[nH]nc(c3)C(C)(C)C)c4ccccc4n2
CACTVS 3.385C[CH]1CNCCN1c2nc(Nc3[nH]nc(c3)C(C)(C)C)c4ccccc4n2
Name:N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
ChEMBL: CHEMBL5201542
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).