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BioLiP

PDB CCD ID: SH3
Number of entries in BioLiP: 16
Chemical formula: C18 H27 N2 O9 P
InChI: InChI=1S/C18H27N2O9P/c1-18(2,10-29-30(24,25)26)16(22)17(23)20-8-6-15(21)19-7-5-12-3-4-13-14(9-12)28-11-27-13/h3-4,9,16,22H,5-8,10-11H2,1-2H3,(H,19,21)(H,20,23)(H2,24,25,26)/t16-/m0/s1
InChIKey: OQCPPROGRWYIDC-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
ACDLabs 12.01O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
Name:N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
ZINC: ZINC000098209406
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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