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BioLiP

PDB CCD ID: WFY
Number of entries in BioLiP: 1
Chemical formula: C15 H18 Cl F N4 O
InChI: InChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1
InChIKey: HDYFVAJZXGMYBL-VFZGTOFNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)C(C)C3(CCNC3)F
CACTVS 3.385C[CH](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[C]3(F)CCNC3
ACDLabs 12.01Clc1cc(C(=O)N)nc2c1c(C)cn2C(C)C3(CNCC3)F
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(cc(n2)C(=O)N)Cl)[C@@H](C)[C@@]3(CCNC3)F
CACTVS 3.385C[C@H](n1cc(C)c2c(Cl)cc(nc12)C(N)=O)[C@]3(F)CCNC3
Name:4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
ChEMBL: CHEMBL4778578
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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