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BioLiP

PDB CCD ID: CJT
Number of entries in BioLiP: 2
Chemical formula: C21 H32 N6 O
InChI: InChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t13-,14-,15-,16-
InChIKey: APLFXDJBXZUPOM-BIAGXBKMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)[C@@H]1CC[C@H](CC1)Nc2ncnc3[nH]cc([C@@H]4CC[C@H](CC4)C(N)=O)c23
CACTVS 3.385CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc([CH]4CC[CH](CC4)C(N)=O)c23
OpenEye OEToolkits 2.0.6CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCC(CC4)C(=O)N
Name:4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
ChEMBL: CHEMBL4279192
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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