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BioLiP

PDB CCD ID: A1AKU
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N4 O3
InChI: InChI=1S/C11H12N4O3/c16-6-3-8(11(17)18)15(4-6)10-7-1-2-12-9(7)13-5-14-10/h1-2,5-6,8,16H,3-4H2,(H,17,18)(H,12,13,14)/t6-,8-/m0/s1
InChIKey: NYPLSKIXLZGUBU-XPUUQOCRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3C[C@@H](C[C@@H]3C(=O)O)O
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CC(CC3C(=O)O)O
CACTVS 3.385O[C@@H]1C[C@@H](N(C1)c2ncnc3[nH]ccc23)C(O)=O
ACDLabs 12.01O=C(O)C1CC(O)CN1c1ncnc2[NH]ccc12
CACTVS 3.385O[CH]1C[CH](N(C1)c2ncnc3[nH]ccc23)C(O)=O
Name:(4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline
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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