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BioLiP Library

PDB CCD ID: A1AJL
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N4 O4
InChI: InChI=1S/C13H14N4O4/c1-21-13(12(19)20)3-5-17(6-13)11(18)9-8-2-4-14-10(8)16-7-15-9/h2,4,7H,3,5-6H2,1H3,(H,19,20)(H,14,15,16)/t13-/m1/s1
InChIKey: YEFYXGDSKBIWST-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O
CACTVS 3.385CO[C]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O
OpenEye OEToolkits 2.0.7CO[C@@]1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O
ACDLabs 12.01COC1(CCN(C1)C(=O)c1ncnc2[NH]ccc21)C(=O)O
CACTVS 3.385CO[C@@]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O
Name:(3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic 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)(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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