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BioLiP

PDB CCD ID: 40A
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N7 O3
InChI: InChI=1S/C12H17N7O3/c1-7(13)2-18(4-9(21)22)8(20)3-19-6-17-10-11(14)15-5-16-12(10)19/h5-7H,2-4,13H2,1H3,(H,21,22)(H2,14,15,16)/t7-/m0/s1
InChIKey: XTYSVUVMWQVHKO-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](N)CN(CC(O)=O)C(=O)Cn1cnc2c(N)ncnc12
ACDLabs 12.01O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC(N)C
OpenEye OEToolkits 1.7.0C[C@@H](CN(CC(=O)O)C(=O)Cn1cnc2c1ncnc2N)N
CACTVS 3.370C[C@H](N)CN(CC(O)=O)C(=O)Cn1cnc2c(N)ncnc12
OpenEye OEToolkits 1.7.0CC(CN(CC(=O)O)C(=O)Cn1cnc2c1ncnc2N)N
Name:N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
ZINC: ZINC000058631656
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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