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BioLiP

PDB CCD ID: WFE
Number of entries in BioLiP: 1
Chemical formula: C20 H22 F2 N6 O
InChI: InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
InChIKey: MOZRQQTUYAYCQT-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCc1c[nH]c2ncnc(N3CC[C](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
ACDLabs 12.01Fc1ccc(c(F)c1)C(=O)NCC4(N)CCN(c2ncnc3c2c(cn3)CC)C4
OpenEye OEToolkits 1.7.0CCc1c[nH]c2c1c(ncn2)N3CCC(C3)(CNC(=O)c4ccc(cc4F)F)N
CACTVS 3.370CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
OpenEye OEToolkits 1.7.0CCc1c[nH]c2c1c(ncn2)N3CC[C@@](C3)(CNC(=O)c4ccc(cc4F)F)N
Name:N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide
ChEMBL: CHEMBL1171647
ZINC: ZINC000043178353
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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