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BioLiP

PDB CCD ID: WXX
Number of entries in BioLiP: 1
Chemical formula: C18 H28 N6 O
InChI: InChI=1S/C18H28N6O/c1-2-14(23-17-15-11-22-24-18(15)21-12-20-17)10-19-16(25)9-8-13-6-4-3-5-7-13/h11-14H,2-10H2,1H3,(H,19,25)(H2,20,21,22,23,24)/t14-/m1/s1
InChIKey: HCXYCGJASBHJRP-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2
OpenEye OEToolkits 2.0.7CC[C@H](CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2
CACTVS 3.385CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3[nH]ncc23
CACTVS 3.385CC[CH](CNC(=O)CCC1CCCCC1)Nc2ncnc3[nH]ncc23
ACDLabs 12.01CCC(CNC(=O)CCC1CCCCC1)Nc1ncnc2[NH]ncc12
Name:3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}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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