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BioLiP

PDB CCD ID: 1SO
Number of entries in BioLiP: 1
Chemical formula: C19 H30 N4 O5
InChI: InChI=1S/C19H30N4O5/c1-6-13(7-2)28-15-9-12(18(25)26)8-14(17(15)20-11(3)24)23-10-16(21-22-23)19(4,5)27/h8,10,13-15,17,27H,6-7,9H2,1-5H3,(H,20,24)(H,25,26)/t14-,15+,17+/m0/s1
InChIKey: SHZLGTIBAVWRQZ-ZMSDIMECSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O
ACDLabs 12.01O=C(O)C2=CC(n1nnc(c1)C(O)(C)C)C(NC(=O)C)C(OC(CC)CC)C2
OpenEye OEToolkits 1.7.6CCC(CC)OC1CC(=CC(C1NC(=O)C)n2cc(nn2)C(C)(C)O)C(=O)O
CACTVS 3.370CCC(CC)O[CH]1CC(=C[CH]([CH]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O
CACTVS 3.370CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=O
Name:(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
ChEMBL: CHEMBL1270232
ZINC: ZINC000064528490
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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