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BioLiP Library

PDB CCD ID: A1AI8
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N4 O
InChI: InChI=1S/C12H16N4O/c1-8(9-3-5-17-6-9)16-12-10-2-4-13-11(10)14-7-15-12/h2,4,7-9H,3,5-6H2,1H3,(H2,13,14,15,16)/t8-,9+/m1/s1
InChIKey: ZNTSCEDVMSQTAB-BDAKNGLRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(Nc1ncnc2[NH]ccc12)C1CCOC1
OpenEye OEToolkits 2.0.7CC(C1CCOC1)Nc2c3cc[nH]c3ncn2
CACTVS 3.385C[C@@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCOC3
OpenEye OEToolkits 2.0.7C[C@H]([C@@H]1CCOC1)Nc2c3cc[nH]c3ncn2
CACTVS 3.385C[CH](Nc1ncnc2[nH]ccc12)[CH]3CCOC3
Name:N-{(1R)-1-[(3R)-oxolan-3-yl]ethyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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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