SEQ2FUN

BioLiP

PDB CCD ID: G7U
Number of entries in BioLiP: 2
Chemical formula: C23 H44 N3 O10 P
InChI: InChI=1S/C23H44N3O10P/c1-4-5-6-7-8-9-10-17(27)15-18(28)21(31)26-14-13-24-19(29)11-12-25-22(32)20(30)23(2,3)16-36-37(33,34)35/h18,20,28,30H,4-16H2,1-3H3,(H,24,29)(H,25,32)(H,26,31)(H2,33,34,35)/t18-,20+/m1/s1
InChIKey: BTRNTPSBBUMIHA-QUCCMNQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.385CCCCCCCCC(=O)C[C@@H](O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O
CACTVS 3.385CCCCCCCCC(=O)C[CH](O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(O)CC(=O)CCCCCCCC
Name:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-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).