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BioLiP

PDB CCD ID: 40G
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N7 O4
InChI: InChI=1S/C12H17N7O4/c1-6(13)2-18(4-8(21)22)7(20)3-19-5-15-9-10(19)16-12(14)17-11(9)23/h5-6H,2-4,13H2,1H3,(H,21,22)(H3,14,16,17,23)/t6-/m0/s1
InChIKey: KMNPWJULLUAIHL-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](N)CN(CC(O)=O)C(=O)Cn1cnc2C(=O)NC(=Nc12)N
OpenEye OEToolkits 1.7.0C[C@@H](CN(CC(=O)O)C(=O)Cn1cnc2c1N=C(NC2=O)N)N
CACTVS 3.370C[C@H](N)CN(CC(O)=O)C(=O)Cn1cnc2C(=O)NC(=Nc12)N
OpenEye OEToolkits 1.7.0CC(CN(CC(=O)O)C(=O)Cn1cnc2c1N=C(NC2=O)N)N
ACDLabs 12.01O=C(O)CN(C(=O)Cn1c2N=C(NC(=O)c2nc1)N)CC(N)C
Name:N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
ZINC: ZINC000058631853
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).
  • 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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