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BioLiP

PDB CCD ID: TP3
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N2 O9 S
InChI: InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1
InChIKey: NDDOUBGQRWFVQM-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O
CACTVS 3.341OC(=O)CC[CH](NC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(O)=O)C(O)=O
CACTVS 3.341OC(=O)CC[C@H](NC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O)O
Name:4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE;
SP-722
ChEMBL: CHEMBL325414
DrugBank: DB04503
ZINC: ZINC000003870988
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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