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BioLiP

PDB CCD ID: 0JG
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N5 O3
InChI: InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1
InChIKey: ZJERBAYUHUAUBE-GZTQLTBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)C=CCO)CC(C#N)C(=O)OC
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)/C=C/CO)C[C@@H](C#N)C(=O)OC
CACTVS 3.370COC(=O)[C@@H](Cc1n(/C=C/CO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N
ACDLabs 12.01O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C
CACTVS 3.370COC(=O)[CH](Cc1n(C=CCO)c2ncnc(N)c2c1c3ccc(C)cc3)C#N
Name:methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate;
(E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
ZINC: ZINC000095921125
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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