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BioLiP

PDB CCD ID: AA0
Number of entries in BioLiP: 1
Chemical formula: C30 H33 N7 O3
InChI: InChI=1S/C30H33N7O3/c1-21-3-4-23(33-29(38)22-7-8-31-28(17-22)36-13-15-40-16-14-36)18-27(21)37-20-32-26-6-5-24(19-25(26)30(37)39)35-11-9-34(2)10-12-35/h3-8,17-20H,9-16H2,1-2H3,(H,33,38)
InChIKey: BLSPWFIREKMTOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccnc(c5)N6CCOCC6)ccc4C
ACDLabs 12.01O=C2c6cc(N1CCN(C)CC1)ccc6N=CN2c3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C
OpenEye OEToolkits 1.9.2Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccnc(c5)N6CCOCC6
Name:N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide
ChEMBL: CHEMBL2031219
ZINC: ZINC000084669763
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).
  • 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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