SEQ2FUN

BioLiP

PDB CCD ID: HUT
Number of entries in BioLiP: 1
Chemical formula: C25 H39 N3 O
InChI: InChI=1S/C25H39N3O/c1-2-3-16-26-24(18-21-19-28-23-15-9-8-14-22(21)23)25(29)27-17-10-13-20-11-6-4-5-7-12-20/h8-9,14-15,19-20,24,26,28H,2-7,10-13,16-18H2,1H3,(H,27,29)/t24-/m0/s1
InChIKey: UWVIHWQBZNJHCM-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCCCC3
OpenEye OEToolkits 2.0.6CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCCC3CCCCCC3
CACTVS 3.385CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3
CACTVS 3.385CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCC3CCCCCC3
Name:(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide
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).