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BioLiP

PDB CCD ID: WY6
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N6 O
InChI: InChI=1S/C18H22N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h3-7,11-12,14H,2,8-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1
InChIKey: CYMALXAWPAIOPB-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3ccccc3
CACTVS 3.385CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3
OpenEye OEToolkits 2.0.7CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3ccccc3
ACDLabs 12.01CCC(NC(=O)CCc1ccccc1)CNc1ncnc2nc[NH]c12
CACTVS 3.385CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3
Name:3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide
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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