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BioLiP

PDB CCD ID: HUQ
Number of entries in BioLiP: 1
Chemical formula: C26 H42 N3 O
InChI: InChI=1S/C26H41N3O/c1-4-5-18-29(2,3)25(19-22-20-28-24-15-11-10-14-23(22)24)26(30)27-17-16-21-12-8-6-7-9-13-21/h10-11,14-15,20-21,25,28H,4-9,12-13,16-19H2,1-3H3/p+1/t25-/m0/s1
InChIKey: KYGLOTKSZWORPK-VWLOTQADSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[N+](C)(C)[CH](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
CACTVS 3.385CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCC[N+](C)(C)C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3
Name:butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-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).
  • 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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