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BioLiP

PDB CCD ID: C7Y
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N8
InChI: InChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1
InChIKey: GUERACYCGKAFOU-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5
CACTVS 3.385C[C@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4
CACTVS 3.385C[CH](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4
OpenEye OEToolkits 2.0.6CC(c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5
ACDLabs 12.01c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5
Name:N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3824314
ZINC: ZINC000147089716
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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