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BioLiP

PDB CCD ID: 4YE
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N3 O
InChI: InChI=1S/C15H21N3O/c1-12-10-17(9-7-16-12)11-15(19)18-8-6-13-4-2-3-5-14(13)18/h2-5,12,16H,6-11H2,1H3/p+1/t12-/m1/s1
InChIKey: ZKEAJFPUDNSYIF-GFCCVEGCSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
ACDLabs 12.01CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3
OpenEye OEToolkits 1.9.2C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3
CACTVS 3.385C[CH]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23
OpenEye OEToolkits 1.9.2CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3
Name:(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium
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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