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BioLiP

PDB CCD ID: 27V
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-WQGACYEGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)NC(=N)S2)C(=O)O
OpenEye OEToolkits 1.7.6[H]/N=C/1\NC(=O)[C@]2(S1)C=C(C[C@H]([C@@H]2NC(=O)C)OC(CC)CC)C(=O)O
ACDLabs 12.01O=C(O)C2=CC1(SC(=[N@H])NC1=O)C(NC(=O)C)C(OC(CC)CC)C2
CACTVS 3.385CCC(CC)O[C@@H]1CC(=C[C@]2(SC(=N)NC2=O)[C@H]1NC(C)=O)C(O)=O
CACTVS 3.385CCC(CC)O[CH]1CC(=C[C]2(SC(=N)NC2=O)[CH]1NC(C)=O)C(O)=O
Name:(2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid
ZINC: ZINC000095920508
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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