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BioLiP

PDB CCD ID: D5T
Number of entries in BioLiP: 6
Chemical formula: C30 H38 N4 O6
InChI: InChI=1S/C30H38N4O6/c1-30(2)16-25(35)33(26(36)17-30)18-27(37)32-13-11-20(12-14-32)34-29(38)22-8-6-5-7-21(22)28(31-34)19-9-10-23(39-3)24(15-19)40-4/h5-6,9-10,15,20-22H,7-8,11-14,16-18H2,1-4H3/t21-,22+/m0/s1
InChIKey: DZMHUZHTZIODAZ-FCHUYYIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[CH]5CC=CC[CH]25
OpenEye OEToolkits 2.0.6CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC)OC)C
OpenEye OEToolkits 2.0.6CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC)OC)C
CACTVS 3.385COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC[C@H]25
Name:1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione;
NPD-226
ChEMBL: CHEMBL4441748
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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