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BioLiP

PDB CCD ID: WWN
Number of entries in BioLiP: 1
Chemical formula: C17 H26 N6 O
InChI: InChI=1S/C17H26N6O/c1-2-13(23-14(24)8-12-6-4-3-5-7-12)9-18-16-15-17(20-10-19-15)22-11-21-16/h10-13H,2-9H2,1H3,(H,23,24)(H2,18,19,20,21,22)/t13-/m0/s1
InChIKey: DESZZRQUGKNYDX-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC3
CACTVS 3.385CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC3
ACDLabs 12.01CCC(NC(=O)CC1CCCCC1)CNc1ncnc2nc[NH]c12
OpenEye OEToolkits 2.0.7CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)CC3CCCCC3
OpenEye OEToolkits 2.0.7CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CC3CCCCC3
Name:2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide
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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