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BioLiP

PDB CCD ID: M7R
Number of entries in BioLiP: 1
Chemical formula: C37 H43 N O4
InChI: InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m1/s1
InChIKey: XYMQLACGAYNBRX-FJRQOFADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O
CACTVS 3.370CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5
OpenEye OEToolkits 1.7.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@@H](Cc6ccccc6)C(=O)O
ACDLabs 12.01O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6
CACTVS 3.370CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5
Name:(2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
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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