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BioLiP

PDB CCD ID: SXO
Number of entries in BioLiP: 2
Chemical formula: C19 H37 N2 O8 P S
InChI: InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
InChIKey: JIQRMRIKUIPMRV-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
Name:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
DrugBank: DB08586
ZINC: ZINC000053683241
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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