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BioLiP

PDB CCD ID: 4N8
Number of entries in BioLiP: 0
Chemical formula: C11 H14 N2 O3 S
InChI: InChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)/t9-/m0/s1
InChIKey: MEWFQTNZRMRRLT-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(oc1)CNC(=S)N2CCCC2C(=O)O
OpenEye OEToolkits 1.9.2c1cc(oc1)CNC(=S)N2CCC[C@H]2C(=O)O
ACDLabs 12.01C(C1N(CCC1)C(=S)NCc2occc2)(=O)O
CACTVS 3.385OC(=O)[C@@H]1CCCN1C(=S)NCc2occc2
CACTVS 3.385OC(=O)[CH]1CCCN1C(=S)NCc2occc2
Name:1-[(furan-2-ylmethyl)carbamothioyl]-L-proline
ZINC: ZINC000059682926
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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