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BioLiP Library

PDB CCD ID: A1AKT
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N4 O2
InChI: InChI=1S/C11H14N4O2/c1-6(2)8(11(16)17)15-10-7-3-4-12-9(7)13-5-14-10/h3-6,8H,1-2H3,(H,16,17)(H2,12,13,14,15)/t8-/m1/s1
InChIKey: JDFXIEGECAJIPV-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](Nc1ncnc2[nH]ccc12)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)O)Nc1c2cc[nH]c2ncn1
ACDLabs 12.01O=C(O)C(Nc1ncnc2[NH]ccc21)C(C)C
OpenEye OEToolkits 2.0.7CC(C)[C@H](C(=O)O)Nc1c2cc[nH]c2ncn1
CACTVS 3.385CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(O)=O
Name:N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine
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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