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BioLiP

PDB CCD ID: 3BV
Number of entries in BioLiP: 282
Chemical formula: C40 H61 N5 O7
InChI: InChI=1S/C40H61N5O7/c1-27(2)22-33(37(48)29(5)26-46)42-40(51)35(24-31-14-10-7-11-15-31)44-39(50)34(23-28(3)4)43-38(49)32(17-16-30-12-8-6-9-13-30)41-36(47)25-45-18-20-52-21-19-45/h6-15,27-29,32-35,37,46,48H,16-26H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)/t29-,32+,33+,34+,35+,37+/m1/s1
InChIKey: CNNZTHKANUECTE-JMNVNGPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)O
OpenEye OEToolkits 1.7.6CC(C)CC(C(C(C)CO)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCc2ccccc2)NC(=O)CN3CCOCC3
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCc2ccccc2)NC(=O)CN3CCOCC3)[CH](O)[CH](C)CO
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)C(C)CO)Cc1ccccc1)CC(C)C)CCc2ccccc2)CN3CCOCC3
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)[C@H](C)CO
Name:N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide;
CARFILZOMIB, bound form
ZINC: ZINC000263620317
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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