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BioLiP Library

PDB CCD ID: A1AKV
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N4 O2
InChI: InChI=1S/C12H14N4O2/c17-12(18)9(5-7-1-2-7)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,1-2,5H2,(H,17,18)(H2,13,14,15,16)
InChIKey: HLKVRUDJSKGFAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)NC(CC3CC3)C(=O)O
CACTVS 3.385OC(=O)[C@H](CC1CC1)Nc2ncnc3[nH]ccc23
ACDLabs 12.01O=C(O)C(CC1CC1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N[C@@H](CC3CC3)C(=O)O
CACTVS 3.385OC(=O)[CH](CC1CC1)Nc2ncnc3[nH]ccc23
Name:3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine
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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