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BioLiP

PDB CCD ID: SPS
Number of entries in BioLiP: 0
Chemical formula: C13 H19 N3 O5 S2
InChI: InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1
InChIKey: XKLZIVIOZDNKEQ-CLQLPEFOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSC[S](=O)C[CH](CO)NC(=O)C=CC1=C(C)NC(=O)NC1=O
ACDLabs 10.04O=C1NC(=C(\C=C\C(=O)NC(CS(=O)CSC)CO)C(=O)N1)C
OpenEye OEToolkits 1.7.5CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSC
CACTVS 3.385CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=O
OpenEye OEToolkits 1.7.5CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC
Name:SPARSOMYCIN
ChEMBL: CHEMBL105720
DrugBank: DB04222
ZINC: ZINC000004742520
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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