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BioLiP

PDB CCD ID: QS6
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N4 O
InChI: InChI=1S/C11H14N4O/c16-8-2-1-7(5-8)15-11-9-3-4-12-10(9)13-6-14-11/h3-4,6-8,16H,1-2,5H2,(H2,12,13,14,15)/t7-,8+/m0/s1
InChIKey: AVBQUGKPWKWVAT-JGVFFNPUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC1CCC(C1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N[C@H]3CC[C@H](C3)O
CACTVS 3.385O[CH]1CC[CH](C1)Nc2ncnc3[nH]ccc23
CACTVS 3.385O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)NC3CCC(C3)O
Name:(1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-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).
  • 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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