SEQ2FUN

BioLiP

PDB CCD ID: A1BMZ
Number of entries in BioLiP: 5
Chemical formula: C19 H38 N3 O8 P
InChI: InChI=1S/C19H38N3O8P/c1-4-5-6-7-8-9-15(23)20-12-13-21-16(24)10-11-22-18(26)17(25)19(2,3)14-30-31(27,28)29/h17,25H,4-14H2,1-3H3,(H,20,23)(H,21,24)(H,22,26)(H2,27,28,29)/t17-/m0/s1
InChIKey: ZIGJSYVYXLXQHO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 14.52O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CCCCCCC
OpenEye OEToolkits 3.1.0.0CCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 3.1.0.0CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
Name:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-octanamidoethyl)-beta-alaninamide
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).