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BioLiP

PDB CCD ID: IVE
Number of entries in BioLiP: 4
Chemical formula: C23 H30 Br N3 O5
InChI: InChI=1S/C23H30BrN3O5/c1-4-32-22(17-5-7-18(8-6-17)27-9-11-31-12-10-27)23(28)26-25-15-16-13-19(29-2)21(24)20(14-16)30-3/h5-8,13-14,22,25H,4,9-12,15H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKey: JSEXKAZDFLBFCG-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1cc(cc(OC)c1Br)CNNC(=O)C(OCC)c1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7CCO[C@@H](c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC
CACTVS 3.385CCO[C@H](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
OpenEye OEToolkits 2.0.7CCOC(c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC
CACTVS 3.385CCO[CH](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
Name:(2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide
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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