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BioLiP

PDB CCD ID: GQK
Number of entries in BioLiP: 18
Chemical formula: C31 H44 N4 O7
InChI: InChI=1S/C31H44N4O7/c1-21(32-27(36)20-35-14-16-42-17-15-35)29(38)34-26(19-23-10-12-24(41-4)13-11-23)30(39)33-25(28(37)31(2,3)40)18-22-8-6-5-7-9-22/h5-13,21,25-26,28,37,40H,14-20H2,1-4H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,28+/m0/s1
InChIKey: JDPKNDJAIBLVBS-BZACYDOXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](Cc2ccccc2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C(C)(C)O)cc1
OpenEye OEToolkits 2.0.6CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(Cc2ccccc2)C(C(C)(C)O)O)NC(=O)CN3CCOCC3
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)C(C)(C)O)cc1
Name:(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
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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