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BioLiP

PDB CCD ID: 70L
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N5 O2
InChI: InChI=1S/C24H25N5O2/c1-2-26-22(31)24(10-5-11-24)17-8-9-19-18(12-17)20(28-23(25)27-19)21(30)29-13-15-6-3-4-7-16(15)14-29/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H,26,31)(H2,25,27,28)
InChIKey: LPUMTECTUIKIIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCNC(=O)C1(CCC1)c2ccc3c(c2)c(nc(n3)N)C(=O)N4Cc5ccccc5C4
CACTVS 3.385CCNC(=O)C1(CCC1)c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
Name:1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide
ChEMBL: CHEMBL3962733
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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