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BioLiP

PDB CCD ID: WYR
Number of entries in BioLiP: 1
Chemical formula: C34 H46 F N5 O7
InChI: InChI=1S/C34H46FN5O7/c1-20(2)16-27(31(43)38-26(18-24-14-15-36-30(24)42)29(41)33(45)37-21(3)4)39-32(44)28(17-22-10-12-25(35)13-11-22)40-34(46)47-19-23-8-6-5-7-9-23/h5-13,20-21,24,26-29,41H,14-19H2,1-4H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H,40,46)/t24-,26-,27-,28-,29+/m0/s1
InChIKey: BQVFQZWCCRSJJV-MZCDCCSRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC(C)C)O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)OCc3ccccc3
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC(C)C
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC(C)C
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC(C)C)O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)OCc3ccccc3
Name:N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide;
GSK3487016A
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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