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BioLiP

PDB CCD ID: 92M
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N6 O3
InChI: InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)
InChIKey: KBILTEUAXWLXKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2cnc(nc2N(CCC1=O)C3CCCC3)Nc4ccc(cc4OC)N5CCC(CC5)O
CACTVS 3.341COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCC4)c3n2)N5CCC(O)CC5
ACDLabs 10.04O=C4N(c1c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4)C5CCCC5)C
Name:9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one;
9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4 ]diazepin-6-one
ChEMBL: CHEMBL1230645
ZINC: ZINC000058661247
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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