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BioLiP

PDB CCD ID: D3C
Number of entries in BioLiP: 2
Chemical formula: C19 H20 F6 N4 O
InChI: InChI=1S/C19H20F6N4O/c20-14-9-16(22)15(21)8-11(14)7-12(26)3-4-27-18(30)28-5-6-29-13(10-28)1-2-17(29)19(23,24)25/h1-2,8-9,12H,3-7,10,26H2,(H,27,30)/t12-/m0/s1
InChIKey: LULDEXNDCODGTE-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F
CACTVS 3.370N[CH](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.7.6c1cc(n2c1CN(CC2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(n2c1CN(CC2)C(=O)NCC[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F
ACDLabs 12.01Fc1cc(c(F)cc1F)CC(N)CCNC(=O)N3Cc2ccc(n2CC3)C(F)(F)F
Name:N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
ZINC: ZINC000098208780
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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