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BioLiP

PDB CCD ID: A4G
Number of entries in BioLiP: 3
Chemical formula: C13 H18 N4 O
InChI: InChI=1S/C13H18N4O/c1-9-5-14-12-11(9)13(16-8-15-12)17-4-2-3-10(6-17)7-18/h5,8,10,18H,2-4,6-7H2,1H3,(H,14,15,16)/t10-/m1/s1
InChIKey: YDGQZYCXWPQCTM-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12
ACDLabs 12.01n2c1ncc(C)c1c(nc2)N3CCCC(CO)C3
OpenEye OEToolkits 2.0.6Cc1c[nH]c2c1c(ncn2)N3CCCC(C3)CO
OpenEye OEToolkits 2.0.6Cc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)CO
CACTVS 3.385Cc1c[nH]c2ncnc(N3CCC[CH](CO)C3)c12
Name:[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
ChEMBL: CHEMBL4086173
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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