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BioLiP

PDB CCD ID: U02
Number of entries in BioLiP: 2
Chemical formula: C33 H38 N2 O6
InChI: InChI=1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1
InChIKey: OORLDLMDGJZAFM-MNNSJKJDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@H](Cc1ccccc1)C2=CC(=C([C@@H](C3C=C3)c4cccc(NC(=O)CCNC(=O)OC(C)(C)C)c4)C(=O)O2)O
OpenEye OEToolkits 1.5.0CCC(Cc1ccccc1)C2=CC(=C(C(=O)O2)C(c3cccc(c3)NC(=O)CCNC(=O)OC(C)(C)C)C4C=C4)O
CACTVS 3.341CC[CH](Cc1ccccc1)C2=CC(=C([CH](C3C=C3)c4cccc(NC(=O)CCNC(=O)OC(C)(C)C)c4)C(=O)O2)O
OpenEye OEToolkits 1.5.0CC[C@H](Cc1ccccc1)C2=CC(=C(C(=O)O2)[C@H](c3cccc(c3)NC(=O)CCNC(=O)OC(C)(C)C)C4C=C4)O
ACDLabs 10.04O=C1OC(=CC(O)=C1C(c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C3C=C3)C(Cc4ccccc4)CC
Name:[2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
ZINC: ZINC000058638919
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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