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BioLiP

PDB CCD ID: A1AD0
Number of entries in BioLiP: 2
Chemical formula: C25 H33 N3 O4
InChI: InChI=1S/C25H33N3O4/c1-24(2)18-13-28(23(32)25(9-10-25)16-6-4-3-5-7-16)20(19(18)24)22(31)27-17(14-29)12-15-8-11-26-21(15)30/h3-7,15,17-20,29H,8-14H2,1-2H3,(H,26,30)(H,27,31)/t15-,17-,18-,19-,20-/m0/s1
InChIKey: BJOCSYXAWSVVOR-JBDAPHQKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C3(CC3)c4ccccc4)C(=O)NC(CC5CCNC5=O)CO)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)C1(CC1)c1ccccc1
CACTVS 3.385CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)C4(CC4)c5ccccc5
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)C3(CC3)c4ccccc4)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C
CACTVS 3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)C4(CC4)c5ccccc5
Name:(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-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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