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BioLiP

PDB CCD ID: QVN
Number of entries in BioLiP: 1
Chemical formula: C14 H16 O5
InChI: InChI=1S/C14H16O5/c15-12(14(18)19)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKey: JBXWROHAFLSAHP-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H](CCCc1ccccc1)CC(=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC[C@@H](CC(=O)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCC(CC(=O)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)[CH](CCCc1ccccc1)CC(=O)C(O)=O
Name:3-(3-phenylpropyl)-2-oxoglutarate;
(4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic acid
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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