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BioLiP

PDB CCD ID: 7DI
Number of entries in BioLiP: 0
Chemical formula: C23 H36 F3 N5 O4
InChI: InChI=1S/C23H36F3N5O4/c1-7-28-14(32)9-8-12(10-27)29-18(33)16-15-13(22(15,5)6)11-31(16)19(34)17(21(2,3)4)30-20(35)23(24,25)26/h10,12-13,15-17,27H,7-9,11H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/b27-10+/t12-,13-,15-,16-,17+/m0/s1
InChIKey: WEYZEMSNNHTEGV-GCHMPGTISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)CC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C=N
OpenEye OEToolkits 2.0.7CCNC(=O)CCC(C=N)NC(=O)C1C2C(C2(C)C)CN1C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F
CACTVS 3.385CCNC(=O)CC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C=N
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](CCC(=O)NCC)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F
Name:PF-07321332, bound form
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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