SEQ2FUN

BioLiP

PDB CCD ID: ZMK
Number of entries in BioLiP: 2
Chemical formula: C19 H35 N2 O10 P S
InChI: InChI=1S/C19H35N2O10PS/c1-19(2,13-31-32(27,28)29)17(25)18(26)21-10-9-14(22)20-11-12-33-16(24)8-6-4-5-7-15(23)30-3/h17,25H,4-13H2,1-3H3,(H,20,22)(H,21,26)(H2,27,28,29)/t17-/m1/s1
InChIKey: HCFLUHFHCAMJNF-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCC(=O)OC
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)OC)O
OpenEye OEToolkits 1.7.6CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)OC)O
CACTVS 3.370COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.370COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
Name:methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
ZINC: ZINC000098209668
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).