SEQ2FUN

BioLiP

PDB CCD ID: HUN
Number of entries in BioLiP: 1
Chemical formula: C24 H38 N3 O
InChI: InChI=1S/C24H37N3O/c1-2-3-15-25-23(17-20-18-27-22-13-9-8-12-21(20)22)24(28)26-16-14-19-10-6-4-5-7-11-19/h8-9,12-13,18-19,23,25,27H,2-7,10-11,14-17H2,1H3,(H,26,28)/p+1/t23-/m0/s1
InChIKey: LDOSYPMIOHKIEJ-QHCPKHFHSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC[NH2+][C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3
CACTVS 3.385CCCC[NH2+][CH](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
CACTVS 3.385CCCC[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCC[NH2+]C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3
Name:butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).