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BioLiP

PDB CCD ID: WYY
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N4 O2
InChI: InChI=1S/C14H18N4O2/c19-12(20)4-3-10-2-1-7-18(8-10)14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,1-4,7-8H2,(H,19,20)(H,15,16,17)/t10-/m0/s1
InChIKey: ADFCTPSWZLLXQI-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O
CACTVS 3.385OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23
CACTVS 3.385OC(=O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23
ACDLabs 12.01c13c(ncnc1N2CCCC(CCC(O)=O)C2)ncc3
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)CCC(=O)O
Name:3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
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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