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BioLiP

PDB CCD ID: HUK
Number of entries in BioLiP: 1
Chemical formula: C26 H45 N3
InChI: InChI=1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+2/t24-/m0/s1
InChIKey: JNHBUJVXUSKTKS-DEOSSOPVSA-P
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[NH+](C)[CH](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.6CCCC[NH+](C)C(Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCC[NH+](C)[C@@H](Cc1c[nH]c2c1cccc2)C[NH+](C)CCC3CCCCCC3
CACTVS 3.385CCCC[NH+](C)[C@H](C[NH+](C)CCC1CCCCCC1)Cc2c[nH]c3ccccc23
Name:butyl-[(2~{S})-1-[2-cycloheptylethyl(methyl)azaniumyl]-3-(1~{H}-indol-3-yl)propan-2-yl]-methyl-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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