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BioLiP

PDB CCD ID: S78
Number of entries in BioLiP: 1
Chemical formula: C28 H38 N3 O3
InChI: InChI=1S/C28H37N3O3/c1-28(2,3)34-27(32)31-16-8-11-23(21-31)19-29-15-18-33-26-13-7-12-25-24(26)14-17-30(25)20-22-9-5-4-6-10-22/h4-7,9-10,12-14,17,23,29H,8,11,15-16,18-21H2,1-3H3/p+1/t23-/m1/s1
InChIKey: JFPVRNAGSDCRRM-HSZRJFAPSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCCC(C1)C[NH2+]CCOc2cccc3c2ccn3Cc4ccccc4
CACTVS 3.385CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1
CACTVS 3.385CC(C)(C)OC(=O)N1CCC[CH](C[NH2+]CCOc2cccc3n(Cc4ccccc4)ccc23)C1
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCC[C@@H](C1)C[NH2+]CCOc2cccc3c2ccn3Cc4ccccc4
Name:2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium;
[(3~{R})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl-[2-[1-(phenylmethyl)indol-4-yl]oxyethyl]azanium
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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