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BioLiP

PDB CCD ID: S6C
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N5 O2
InChI: InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1
InChIKey: OHVACHOAZRWEJX-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH]1CCCN(C1)c2ncnc3nc[nH]c23
ACDLabs 12.01O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12
OpenEye OEToolkits 2.0.7c1[nH]c2c(n1)ncnc2N3CCCC(C3)CC(=O)O
OpenEye OEToolkits 2.0.7c1[nH]c2c(n1)ncnc2N3CCC[C@H](C3)CC(=O)O
CACTVS 3.385OC(=O)C[C@@H]1CCCN(C1)c2ncnc3nc[nH]c23
Name:[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic 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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