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BioLiP

PDB CCD ID: X8J
Number of entries in BioLiP: 2
Chemical formula: C26 H31 N7 O2
InChI: InChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)
InChIKey: REPCEIPSIPNRSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4OC)N5CCN(CC5)C
ACDLabs 12.01n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5
CACTVS 3.385CCN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5CCN(C)CC5)ncc13
Name:5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBL: CHEMBL4634326
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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