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BioLiP

PDB CCD ID: WS9
Number of entries in BioLiP: 4
Chemical formula: C24 H25 F3 N4 O5
InChI: InChI=1S/C24H25F3N4O5/c25-24(26,27)36-17-6-3-15(4-7-17)23(9-10-23)22(34)31-12-1-2-18(31)21(33)30-16(14-19(28)32)5-8-20-29-11-13-35-20/h3-8,11,13,16,18H,1-2,9-10,12,14H2,(H2,28,32)(H,30,33)
InChIKey: NPUBRLWTCZFTGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=Cc4ncco4)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1ncco1)CC(N)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CC2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)/C=C/c4ncco4)OC(F)(F)F
CACTVS 3.385NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)C=Cc4occn4
CACTVS 3.385NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)\C=C/c4occn4
Name:N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
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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