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BioLiP

PDB CCD ID: M0C
Number of entries in BioLiP: 2
Chemical formula: C27 H40 F3 N5 O6
InChI: InChI=1S/C27H40F3N5O6/c1-25(2,3)19(33-24(41)27(28,29)30)23(40)35-12-14-16(26(14,4)5)17(35)21(38)32-15(11-13-7-8-31-20(13)37)18(36)22(39)34-9-6-10-34/h13-19,36H,6-12H2,1-5H3,(H,31,37)(H,32,38)(H,33,41)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
InChIKey: WXWJUKLQMQAVFB-UYYZUGKPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)N4CCC4)O)C
CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)N4CCC4)C2(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C(C(=O)N4CCC4)O)C
Name:(1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
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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