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BioLiP

PDB CCD ID: FBD
Number of entries in BioLiP: 1
Chemical formula: C16 H19 F N2 O7 S
InChI: InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1
InChIKey: IDTMSHGCAZPVLC-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CSC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F
OpenEye OEToolkits 1.5.0c1cc(ccc1CSCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F
CACTVS 3.341OC(=O)CC[CH](NC(=O)N[CH](CSCc1ccc(F)cc1)C(O)=O)C(O)=O
ACDLabs 10.04Fc1ccc(cc1)CSCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
CACTVS 3.341OC(=O)CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(O)=O)C(O)=O
Name:N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid;
(S)-2-(3-((R)-1-carboxy-2-(4-fluorobenzylthio)ethyl)ureido)pentanedioic acid
ChEMBL: CHEMBL1232667
DrugBank: DB07754
ZINC: ZINC000039111997
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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