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BioLiP Library

PDB CCD ID: CIQ
Number of entries in BioLiP: 4
Chemical formula: C30 H47 N5 O2
InChI: InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
InChIKey: QOECJCJVIMVJGX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
ACDLabs 12.01O(c5cc2c(nc(nc2NC1CCN(C(C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C
OpenEye OEToolkits 1.7.0CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC
Name:2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
ChEMBL: CHEMBL1231795
ZINC: ZINC000058638344
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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