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BioLiP

PDB CCD ID: A1IMY
Number of entries in BioLiP: 2
Chemical formula: C26 H36 F5 N5 O4
InChI: InChI=1S/C26H36F5N5O4/c1-24(2)10-14(20(37)35-24)9-15(12-32)33-21(38)19-17-7-6-16(11-25(17,27)28)36(19)22(39)18(8-13-4-3-5-13)34-23(40)26(29,30)31/h12-19,32H,3-11H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t14-,15-,16-,17-,18+,19-/m0/s1
InChIKey: KLQWCIBSZOJHLB-VIUKOLAESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC(C(=O)N1)CC(C=N)NC(=O)C2C3CCC(N2C(=O)C(CC4CCC4)NC(=O)C(F)(F)F)CC3(F)F)C
OpenEye OEToolkits 2.0.7CC1(C[C@@H](C(=O)N1)C[C@@H](C=N)NC(=O)[C@@H]2[C@@H]3CC[C@H](N2C(=O)[C@@H](CC4CCC4)NC(=O)C(F)(F)F)CC3(F)F)C
CACTVS 3.385CC1(C)C[CH](C[CH](NC(=O)[CH]2[CH]3CC[CH](CC3(F)F)N2C(=O)[CH](CC4CCC4)NC(=O)C(F)(F)F)C=N)C(=O)N1
CACTVS 3.385CC1(C)C[C@H](C[C@H](NC(=O)[C@@H]2[C@@H]3CC[C@@H](CC3(F)F)N2C(=O)[C@@H](CC4CCC4)NC(=O)C(F)(F)F)C=N)C(=O)N1
Name:(1S,3S,4S)-N-[(2S)-1-azanylidene-3-[(3S)-5,5-dimethyl-2-oxidanylidene-pyrrolidin-3-yl]propan-2-yl]-2-[(2R)-3-cyclobutyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]-5,5-bis(fluoranyl)-2-azabicyclo[2.2.2]octane-3-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).
  • 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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