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BioLiP

PDB CCD ID: M8P
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N2 O7 S
InChI: InChI=1S/C19H18N2O7S/c22-8-12-13(23)14(24)15(25)19(28-12)17(27)21-18(29-19)20-16(26)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,22-25H,8H2,(H,20,21,26,27)/t12-,13-,14+,15-,19-/m1/s1
InChIKey: YJXSIZXIPBKFHB-ULPMNANESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)C(=O)N=C3NC(=O)C4(S3)C(C(C(C(O4)CO)O)O)O
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)C(=O)/N=C\3/NC(=O)[C@]4(S3)[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
ACDLabs 12.01O=C4NC(=N/C(=O)c2cc1ccccc1cc2)/SC43OC(C(O)C(O)C3O)CO
CACTVS 3.385OC[CH]1O[C]2(SC(NC2=O)=NC(=O)c3ccc4ccccc4c3)[CH](O)[CH](O)[CH]1O
Name:N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide
ChEMBL: CHEMBL3310895
ZINC: ZINC000098209159
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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