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BioLiP Library

PDB CCD ID: 91I
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N4 O5
InChI: InChI=1S/C25H34N4O5/c1-25(2)16-13-29(18(30)9-8-14-6-4-3-5-7-14)20(19(16)25)24(34)28-17(21(31)22(26)32)12-15-10-11-27-23(15)33/h3-7,15-17,19-21,31H,8-13H2,1-2H3,(H2,26,32)(H,27,33)(H,28,34)/t15-,16-,17-,19-,20-,21+/m0/s1
InChIKey: RGRBMZCTKPAORA-RZCQQDKOSA-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)CCc4ccccc4
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)CCc4ccccc4
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)CCc3ccccc3)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)CCc3ccccc3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](C(=O)N)O)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)CCc1ccccc1
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-(3-phenylpropanoyl)-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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