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BioLiP

PDB CCD ID: MPE
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O3 S
InChI: InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1
InChIKey: FJAWIBGKKKXXAL-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)[C@H](C(=O)O)NOCCS
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C(C(=O)O)NOCCS
CACTVS 3.341OC(=O)[CH](NOCCS)c1c[nH]c2ccccc12
ACDLabs 10.04O=C(O)C(c2c1ccccc1nc2)NOCCS
CACTVS 3.341OC(=O)[C@H](NOCCS)c1c[nH]c2ccccc12
Name:(1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID
DrugBank: DB03455
ZINC: ZINC000005889662
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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