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BioLiP

PDB CCD ID: 27S
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N3 O5 S
InChI: InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16-/m1/s1
InChIKey: YPLGHUGDNRYXJS-BFQNTYOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)O[CH]1CC(=C[C]2(SC(=NC2=O)N)[CH]1NC(C)=O)C(O)=O
CACTVS 3.385CCC(CC)O[C@@H]1CC(=C[C@@]2(SC(=NC2=O)N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(CC)O[C@@H]1CC(=C[C@@]2([C@H]1NC(=O)C)C(=O)N=C(S2)N)C(=O)O
OpenEye OEToolkits 1.7.6CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)N=C(S2)N)C(=O)O
ACDLabs 12.01O=C(O)C2=CC1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2
Name:(5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
ZINC: ZINC000095921187
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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