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BioLiP

PDB CCD ID: XTJ
Number of entries in BioLiP: 1
Chemical formula: C21 H28 F N3 O5
InChI: InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
InChIKey: ZGWMPLGBRIXUDR-SZMVWBNQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)COC(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O)CO
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)OCc3cccc(F)c3
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3cccc(F)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)COC(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO
ACDLabs 12.01C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3
Name:(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
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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