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BioLiP

PDB CCD ID: 5PU
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N O6
InChI: InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1
InChIKey: VUDGMYIWOPKVSL-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1CC(CCC(=O)NO)C(=O)O)C(=O)O
CACTVS 3.385ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O
CACTVS 3.385ONC(=O)CC[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(ccc1C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O
Name:4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid;
JHU242
ChEMBL: CHEMBL3818203
ZINC: ZINC000003818088
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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