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BioLiP

PDB CCD ID: LK0
Number of entries in BioLiP: 12
Chemical formula: C39 H53 N5 O7
InChI: InChI=1S/C39H53N5O7/c1-38(2,3)32(43-36(48)50-7)34(46)41-29(21-25-13-10-9-11-14-25)23-31(45)30(42-35(47)33(39(4,5)6)44-37(49)51-8)22-26-16-18-27(19-17-26)28-15-12-20-40-24-28/h9-20,24,29-33,45H,21-23H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t29-,30-,31-,32+,33+/m0/s1
InChIKey: FOEFFFBPEIGFEX-IJLINHMISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccc(cc1)c2cccnc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
ACDLabs 12.01O=C(OC)NC(C(=O)NC(Cc1ccccc1)CC(O)C(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2cccnc2)cc3)C(C)(C)C
OpenEye OEToolkits 1.7.2CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccc(cc2)c3cccnc3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
OpenEye OEToolkits 1.7.2CC(C)(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccc(cc2)c3cccnc3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC
CACTVS 3.370COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccc(cc1)c2cccnc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
Name:
ChEMBL: CHEMBL1835485
ZINC: ZINC000072126894
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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