SEQ2FUN

BioLiP

PDB CCD ID: AR9
Number of entries in BioLiP: 6
Chemical formula: C24 H45 N3 O4
InChI: InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1
InChIKey: ZUIGWVKXPZANDI-MJCUULBUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCCCCC(C)C1)C
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCCCCCCC(=O)N[CH](C)C(=O)N1
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCCCCCCC(=O)N[C@H](C(=O)N1)C)C)O
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C1CC(CCCCCCCC(=O)NC(C(=O)N1)C)C)O
Name:(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide;
(2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide
ChEMBL: CHEMBL490304
ZINC: ZINC000039148482
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).