SEQ2FUN

BioLiP

PDB CCD ID: A1BRC
Number of entries in BioLiP: 1
Chemical formula: C30 H32 Cl F N6 O2
InChI: InChI=1S/C30H32ClFN6O2/c1-37-17-21-16-30(21,18-37)8-7-20-14-26-22(29(34-19-33-26)36-24-5-2-4-23(31)28(24)32)15-25(20)35-27(39)6-3-9-38-10-12-40-13-11-38/h2,4-5,14-15,19,21H,3,6,9-13,16-18H2,1H3,(H,35,39)(H,33,34,36)/t21?,30-/m1/s1
InChIKey: LMWLIJXFGWQRIC-OOWVFKJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C[C@@H]2C[C@@]2(C1)C#Cc3cc4ncnc(Nc5cccc(Cl)c5F)c4cc3NC(=O)CCCN6CCOCC6
OpenEye OEToolkits 3.1.0.0CN1C[C@@H]2C[C@@]2(C1)C#Cc3cc4c(cc3NC(=O)CCCN5CCOCC5)c(ncn4)Nc6cccc(c6F)Cl
CACTVS 3.385CN1C[CH]2C[C]2(C1)C#Cc3cc4ncnc(Nc5cccc(Cl)c5F)c4cc3NC(=O)CCCN6CCOCC6
ACDLabs 14.52Clc1cccc(Nc2ncnc3cc(C#CC45CC5CN(C)C4)c(cc23)NC(=O)CCCN2CCOCC2)c1F
OpenEye OEToolkits 3.1.0.0CN1CC2CC2(C1)C#Cc3cc4c(cc3NC(=O)CCCN5CCOCC5)c(ncn4)Nc6cccc(c6F)Cl
Name:N-[4-(3-chloro-2-fluoroanilino)-7-{[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl}quinazolin-6-yl]-4-(morpholin-4-yl)butanamide
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).