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BioLiP

PDB CCD ID: 66A
Number of entries in BioLiP: 8
Chemical formula: C27 H29 N5 O
InChI: InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)/t20-,22+
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[CH]5C[CH](C5)CN6CCC6
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6
ACDLabs 12.01c2(cc(OCc1ccccc1)ccc2)c6c3c(N)ncnc3n(C5CC(CN4CCC4)C5)c6
OpenEye OEToolkits 2.0.4c1ccc(cc1)COc2cccc(c2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6
Name:7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL1614712
ZINC: ZINC000100073728
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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