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BioLiP Library

PDB CCD ID: XJO
Number of entries in BioLiP: 2
Chemical formula: C27 H39 N O5
InChI: InChI=1S/C27H39NO5/c1-8-24-17(2)13-14-23(29)18(3)15-19(4)25(20(5)26(30)32-24)33-27(31)22-12-10-9-11-21(22)16-28(6)7/h9-14,17-20,24-25H,8,15-16H2,1-7H3/b14-13+/t17-,18-,19+,20-,24-,25+/m1/s1
InChIKey: MOCRSXQIFXBPAF-JBTKYFGMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccccc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
ACDLabs 12.01O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)c1ccccc1CN(C)C)C2C)C)C)CC
CACTVS 3.385CC[CH]1OC(=O)[CH](C)[CH](OC(=O)c2ccccc2CN(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
OpenEye OEToolkits 1.7.6CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)C)C
OpenEye OEToolkits 1.7.6CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)C)C
Name:(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
ZINC: ZINC000230583898
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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