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BioLiP

PDB CCD ID: PB0
Number of entries in BioLiP: 4
Chemical formula: C36 H50 F2 N4 O5
InChI: InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
InChIKey: LPZOLMFQGUDKQH-ZXWXCOCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCO[C@@H]1C[C@@H](NC1)[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](C4=O)(CC(C)C)NC(=O)C)O
ACDLabs 12.01Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C4NCC(OCCC)C4
CACTVS 3.370CCCO[C@H]1CN[C@H](C1)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc3ccccc3)N4CC[C@@](CC(C)C)(NC(C)=O)C4=O
OpenEye OEToolkits 1.7.0CCCOC1CC(NC1)C(C(Cc2cc(cc(c2)F)F)NC(=O)C(CCc3ccccc3)N4CCC(C4=O)(CC(C)C)NC(=O)C)O
CACTVS 3.370CCCO[CH]1CN[CH](C1)[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)[CH](CCc3ccccc3)N4CC[C](CC(C)C)(NC(C)=O)C4=O
Name:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
ChEMBL: CHEMBL1915990
ZINC: ZINC000082140785
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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