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BioLiP

PDB CCD ID: 4WG
Number of entries in BioLiP: 3
Chemical formula: C26 H30 N6 O3
InChI: InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(Oc1c(ccc(c1)N2CCC(O)CC2)Nc5nc4N(c3ccccc3C(=O)N(C)c4cn5)C)C
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5
OpenEye OEToolkits 1.9.2CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O
Name:2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBL: CHEMBL1673046
ZINC: ZINC000064633932
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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