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BioLiP Library

PDB CCD ID: A1AC5
Number of entries in BioLiP: 2
Chemical formula: C37 H52 N6 O5
InChI: InChI=1S/C37H52N6O5/c1-25(48-16-15-26-11-7-5-8-12-26)31(33(45)38-4)40-32(44)30-21-41(22-37(30)23-42(24-37)35(47)29-17-36(29,2)3)34(46)28-18-39-43(20-28)19-27-13-9-6-10-14-27/h6,9-10,13-14,18,20,25-26,29-31H,5,7-8,11-12,15-17,19,21-24H2,1-4H3,(H,38,45)(H,40,44)/t25-,29-,30?,31+/m1/s1
InChIKey: UVZNYNNQQMCMKG-XDOPDHMJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)NC)NC(=O)[C@@H]1CN(CC12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(c4)Cc5ccccc5)OCCC6CCCCC6
CACTVS 3.385CNC(=O)[CH](NC(=O)[CH]1CN(CC12CN(C2)C(=O)[CH]3CC3(C)C)C(=O)c4cnn(Cc5ccccc5)c4)[CH](C)OCCC6CCCCC6
ACDLabs 12.01CNC(=O)C(NC(=O)C1CN(CC21CN(C2)C(=O)C1CC1(C)C)C(=O)c1cn(Cc2ccccc2)nc1)C(C)OCCC1CCCCC1
CACTVS 3.385CNC(=O)[C@@H](NC(=O)[C@@H]1CN(CC12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(Cc5ccccc5)c4)[C@@H](C)OCCC6CCCCC6
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC)NC(=O)C1CN(CC12CN(C2)C(=O)C3CC3(C)C)C(=O)c4cnn(c4)Cc5ccccc5)OCCC6CCCCC6
Name:(8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-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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