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BioLiP

PDB CCD ID: F0E
Number of entries in BioLiP: 1
Chemical formula: C46 H55 N11 O5
InChI: InChI=1S/C46H55N11O5/c58-41(57-26-24-56(25-27-57)36-13-10-32(11-14-36)43-48-18-6-19-49-43)31-55-23-17-34(30-55)44(59)52-35-12-15-39-38(29-35)42(54-53-39)33-16-22-47-40(28-33)45(60)50-20-7-21-51-46(61)62-37-8-4-2-1-3-5-9-37/h6,10-16,18-19,22,28-29,34,37H,1-5,7-9,17,20-21,23-27,30-31H2,(H,50,60)(H,51,61)(H,52,59)(H,53,54)/t34-/m1/s1
InChIKey: FWLOTDDRDKLCPO-UUWRZZSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC[C@H](C4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C(=O)NCCCNC(=O)OC8CCCCCCC8
OpenEye OEToolkits 2.0.6c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C(=O)NCCCNC(=O)OC8CCCCCCC8
CACTVS 3.385O=C(NCCCNC(=O)c1cc(ccn1)c2n[nH]c3ccc(NC(=O)[C@@H]4CCN(C4)CC(=O)N5CCN(CC5)c6ccc(cc6)c7ncccn7)cc23)OC8CCCCCCC8
CACTVS 3.385O=C(NCCCNC(=O)c1cc(ccn1)c2n[nH]c3ccc(NC(=O)[CH]4CCN(C4)CC(=O)N5CCN(CC5)c6ccc(cc6)c7ncccn7)cc23)OC8CCCCCCC8
Name:cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]carbamate;
HYDROXYETHYLAMINE BACE INHIBITOR
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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