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BioLiP

PDB CCD ID: 906
Number of entries in BioLiP: 2
Chemical formula: C23 H31 N5 O3
InChI: InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1
InChIKey: SRJKGDFZRYDLKM-WYZSWBMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)N
ACDLabs 12.01O=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
OpenEye OEToolkits 1.7.6CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)N
CACTVS 3.385CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
CACTVS 3.385CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
Name:1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
ZINC: ZINC000098208611
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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