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BioLiP

PDB CCD ID: G84
Number of entries in BioLiP: 2
Chemical formula: C43 H54 N4 O8
InChI: InChI=1S/C43H54N4O8/c1-6-53-37(48)21-20-30(25-29-22-23-44-39(29)49)45-40(50)36(24-28-14-8-7-9-15-28)46-41(51)38(27(2)55-43(3,4)5)47-42(52)54-26-35-33-18-12-10-16-31(33)32-17-11-13-19-34(32)35/h7-19,27,29-30,35-36,38H,6,20-26H2,1-5H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t27-,29+,30-,36+,38+/m1/s1
InChIKey: KZMJRFUAZFUTII-YAPRVMGASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCC3c1ccccc1c2ccccc23)NC(C(=O)NC(C(=O)NC(CC4C(=O)NCC4)CCC(=O)OCC)Cc5ccccc5)C(OC(C)(C)C)C
CACTVS 3.370CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4c5ccccc35)[C@@H](C)OC(C)(C)C
OpenEye OEToolkits 1.7.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c5c3cccc5
OpenEye OEToolkits 1.7.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c5c3cccc5
CACTVS 3.370CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)OCC3c4ccccc4c5ccccc35)[CH](C)OC(C)(C)C
Name:O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
ZINC: ZINC000098208925
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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