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BioLiP

PDB CCD ID: WXT
Number of entries in BioLiP: 1
Chemical formula: C16 H24 N6 O
InChI: InChI=1S/C16H24N6O/c1-10(2)11(7-17-15(23)16(3)5-4-6-16)22-14-12-13(19-8-18-12)20-9-21-14/h8-11H,4-7H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)/t11-/m1/s1
InChIKey: RZITUVZKCFWKQP-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2
OpenEye OEToolkits 2.0.7CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2
CACTVS 3.385CC(C)[C@@H](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
ACDLabs 12.01CC1(CCC1)C(=O)NCC(Nc1ncnc2[NH]cnc21)C(C)C
CACTVS 3.385CC(C)[CH](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
Name:1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
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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