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BioLiP

PDB CCD ID: 2BL
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N O6 S
InChI: InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKey: KPHLTCNXHCHMOW-MNOVXSKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O
OpenEye OEToolkits 1.5.0CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O
CACTVS 3.341CC[CH]([CH](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O
ACDLabs 10.04O=S(=O)(c1ccc(cc1)C)NC(C(=O)O)C(C(=O)O)CC
CACTVS 3.341CC[C@H]([C@H](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O
Name:(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
DrugBank: DB06951
ZINC: ZINC000002047341
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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