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BioLiP Library

PDB CCD ID: 91Z
Number of entries in BioLiP: 1
Chemical formula: C24 H30 F3 N5 O5
InChI: InChI=1S/C24H30F3N5O5/c1-24(2)12-9-32(16(33)8-30-18-13(26)6-11(25)7-14(18)27)19(17(12)24)23(37)31-15(20(34)21(28)35)5-10-3-4-29-22(10)36/h6-7,10,12,15,17,19-20,30,34H,3-5,8-9H2,1-2H3,(H2,28,35)(H,29,36)(H,31,37)/t10-,12-,15-,17-,19-,20+/m0/s1
InChIKey: YNUIIZLFVOREIR-NZIQIWATSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C(=O)CNc4c(F)cc(F)cc4F
CACTVS 3.385CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C(=O)CNc4c(F)cc(F)cc4F
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)CNc1c(F)cc(F)cc1F
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)CNc3c(cc(cc3F)F)F)C(=O)NC(CC4CCNC4=O)C(C(=O)N)O)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)CNc3c(cc(cc3F)F)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](C(=O)N)O)C
Name:(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-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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