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BioLiP Library

PDB CCD ID: A1AKG
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N5 O3
InChI: InChI=1S/C15H13N5O3/c21-12(22)7-11(9-1-4-16-5-2-9)20-15(23)13-10-3-6-17-14(10)19-8-18-13/h1-6,8,11H,7H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m1/s1
InChIKey: HCKDZPDKIDVDLJ-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccncc3
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccncc3
CACTVS 3.385OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3
CACTVS 3.385OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3
ACDLabs 12.01O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccncc1
Name:(3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]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)(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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