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BioLiP

PDB CCD ID: 2TR
Number of entries in BioLiP: 2
Chemical formula: C20 H22 Cl F N4 O2
InChI: InChI=1S/C20H22ClFN4O2/c1-26(2)19(28)14-13(23)4-3-11(17(14)22)12-8-24-18-15(16(12)21)20(9-25-18)6-5-10(27)7-20/h3-4,8,10,27H,5-7,9,23H2,1-2H3,(H,24,25)/t10-,20-/m1/s1
InChIKey: PUEWEJKMMMXQTR-CFMSYZGJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(ccc(c1F)c2cnc3c(c2Cl)C4(CCC(C4)O)CN3)N
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(ccc(c1F)c2cnc3c(c2Cl)[C@@]4(CC[C@H](C4)O)CN3)N
CACTVS 3.385CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3NC[C]4(CC[CH](O)C4)c3c2Cl
ACDLabs 12.01CN(C)C(=O)c1c(N)ccc(c1F)c1cnc2NCC3(CCC(O)C3)c2c1Cl
CACTVS 3.385CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3NC[C@]4(CC[C@@H](O)C4)c3c2Cl
Name:6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide
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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