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BioLiP

PDB CCD ID: TPX
Number of entries in BioLiP: 3
Chemical formula: C14 H19 N O5 S
InChI: InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
InChIKey: IDDWUPNJUMHKFQ-DGCLKSJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)C)C(=O)O
CACTVS 3.341CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)C)C(=O)O
CACTVS 3.341CC[CH](C=O)[CH](CN[S](=O)(=O)c1ccc(C)cc1)C(O)=O
ACDLabs 10.04O=S(=O)(c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC
Name:(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
DrugBank: DB08640
ZINC: ZINC000003870379
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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