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BioLiP

PDB CCD ID: 0JH
Number of entries in BioLiP: 1
Chemical formula: C24 H29 N5 O3
InChI: InChI=1S/C24H29N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,14,17,30H,5,10-12H2,1-4H3,(H2,26,27,28)/t17-/m0/s1
InChIKey: YQNJEMHLWSEPFO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC(C)(C)C)C(C#N)Cc2c(c1c(ncnc1n2CCCO)N)c3ccc(cc3)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)C[C@@H](C#N)C(=O)OC(C)(C)C
CACTVS 3.370Cc1ccc(cc1)c2c(C[C@@H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23
CACTVS 3.370Cc1ccc(cc1)c2c(C[CH](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)CC(C#N)C(=O)OC(C)(C)C
Name:tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate;
(E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, bound form
ZINC: ZINC000095921126
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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