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BioLiP

PDB CCD ID: 7J5
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N5 O4
InChI: InChI=1S/C24H31N5O4/c1-3-33-27-17-19-4-6-21(7-5-19)32-15-10-18(2)9-12-28-13-14-29(24(28)31)20-8-11-26-22(16-20)23(25)30/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,25,30)/b27-17+/t18-/m0/s1
InChIKey: HTAIKSXDOLYLJK-CICSQNLLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)N
ACDLabs 12.01O=C(N)c3nccc(N2C(=O)N(CCC(CCOc1ccc(\C=N\OCC)cc1)C)CC2)c3
CACTVS 3.385CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1
OpenEye OEToolkits 1.9.2CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)N
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1
Name:4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide
ZINC: ZINC000098208575
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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