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BioLiP

PDB CCD ID: QY0
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N4 O
InChI: InChI=1S/C12H16N4O/c17-10-4-2-1-3-9(10)16-12-8-5-6-13-11(8)14-7-15-12/h5-7,9-10,17H,1-4H2,(H2,13,14,15,16)/t9-,10+/m0/s1
InChIKey: FIVRTGMLMASIKD-VHSXEESVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H]1CCCC[C@@H]1Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)NC3CCCCC3O
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N[C@H]3CCCC[C@H]3O
CACTVS 3.385O[CH]1CCCC[CH]1Nc2ncnc3[nH]ccc23
ACDLabs 12.01OC1CCCCC1Nc1ncnc2[NH]ccc21
Name:(1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
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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