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BioLiP

PDB CCD ID: LLN
Number of entries in BioLiP: 2
Chemical formula: C28 H38 N4 O5
InChI: InChI=1S/C28H38N4O5/c33-16-18-37-24-12-11-20(19-25(24)36-17-15-31-14-13-29-28(31)35)26-22-9-5-6-10-23(22)27(34)32(30-26)21-7-3-1-2-4-8-21/h5-6,11-12,19,21-23,33H,1-4,7-10,13-18H2,(H,29,35)/t22-,23+/m0/s1
InChIKey: NSRKPNKUYKBHPD-XZOQPEGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
OpenEye OEToolkits 2.0.6c1cc(c(cc1C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4)OCCN5CCNC5=O)OCCO
OpenEye OEToolkits 2.0.6c1cc(c(cc1C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4)OCCN5CCNC5=O)OCCO
CACTVS 3.385OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35
Name:(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
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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