SEQ2FUN

BioLiP

PDB CCD ID: HUZ
Number of entries in BioLiP: 1
Chemical formula: C25 H40 N4 O
InChI: InChI=1S/C25H40N4O/c1-4-5-15-26-24(17-20-18-28-23-9-7-6-8-22(20)23)25(30)27-16-14-19-10-12-21(13-11-19)29(2)3/h6-9,18-19,21,24,26,28H,4-5,10-17H2,1-3H3,(H,27,30)/t19-,21-,24-/m0/s1
InChIKey: NDNXTWYOKPDDNQ-PTLVVNQVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(CC3)N(C)C
OpenEye OEToolkits 2.0.6CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(CC3)N(C)C
CACTVS 3.385CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CC[CH](CC3)N(C)C
CACTVS 3.385CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H]3CC[C@H](CC3)N(C)C
Name:(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-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).