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BioLiP

PDB CCD ID: 7KU
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N5 O
InChI: InChI=1S/C14H19N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t10-/m1/s1
InChIKey: HTWQEUNJZRNASZ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC[C@H](C1)Nc2c3cc[nH]c3ncn2
CACTVS 3.385CCC(=O)N1CCC[CH](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCCC(C1)Nc2c3cc[nH]c3ncn2
ACDLabs 12.01n3c2ncnc(NC1CCCN(C1)C(CC)=O)c2cc3
Name:1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
ZINC: ZINC000584905382
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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