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BioLiP

PDB CCD ID: 2AW
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N O9 S
InChI: InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
InChIKey: XJDMDWLRMVEPAR-JSGCOSHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(COC(=O)CCCCC(=O)O)(C(C(=O)O)NCCC=O)S(=O)O
ACDLabs 12.01O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
CACTVS 3.385C[C](COC(=O)CCCCC(O)=O)([CH](NCCC=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.7.6C[C@](COC(=O)CCCCC(=O)O)([C@H](C(=O)O)NCCC=O)S(=O)O
CACTVS 3.385C[C@](COC(=O)CCCCC(O)=O)([C@@H](NCCC=O)C(O)=O)[S](O)=O
Name:6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
ZINC: ZINC000098208119
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)(download the PDF file).
  • 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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