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BioLiP

PDB CCD ID: RW5
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N4 O2
InChI: InChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1
InChIKey: ZHFXJVHZUDTZGC-FZMZJTMJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CCN([C@@H](C1)c2oc(C)cc2)C(=O)c3ncnc4[nH]ccc34
ACDLabs 12.01CC1CCN(C(C1)c1ccc(C)o1)C(=O)c1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7Cc1ccc(o1)[C@@H]2C[C@H](CCN2C(=O)c3c4cc[nH]c4ncn3)C
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C2CC(CCN2C(=O)c3c4cc[nH]c4ncn3)C
CACTVS 3.385C[CH]1CCN([CH](C1)c2oc(C)cc2)C(=O)c3ncnc4[nH]ccc34
Name:[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
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)(download the PDF file).
  • 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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