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BioLiP

PDB CCD ID: 0XA
Number of entries in BioLiP: 1
Chemical formula: C29 H41 N3 O5
InChI: InChI=1S/C29H41N3O5/c1-19-13-20-15-21(14-19)26(35)32-22(18-36-12-10-8-7-9-11-23(20)33)24(34)16-31-29(5,6)27-30-17-25(37-27)28(2,3)4/h8,10,13-15,17,22,24,31,34H,7,9,11-12,16,18H2,1-6H3,(H,32,35)/b10-8+/t22-,24+/m0/s1
InChIKey: PYRAVCNCGMDZRY-BDCWSOESSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@H](O)CNC(C)(C)c3oc(cn3)C(C)(C)C
OpenEye OEToolkits 1.7.6Cc1cc2cc(c1)C(=O)NC(COCC=CCCCC2=O)C(CNC(C)(C)c3ncc(o3)C(C)(C)C)O
OpenEye OEToolkits 1.7.6Cc1cc2cc(c1)C(=O)N[C@@H](COC/C=C/CCCC2=O)[C@@H](CNC(C)(C)c3ncc(o3)C(C)(C)C)O
CACTVS 3.370Cc1cc2cc(c1)C(=O)N[CH](COCC=CCCCC2=O)[CH](O)CNC(C)(C)c3oc(cn3)C(C)(C)C
ACDLabs 12.01O=C1c3cc(cc(C(=O)NC(COCC=CCCC1)C(O)CNC(c2ncc(o2)C(C)(C)C)(C)C)c3)C
Name:(4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
ZINC: ZINC000098207886
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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