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BioLiP

PDB CCD ID: U6E
Number of entries in BioLiP: 2
Chemical formula: C16 H18 Cl N7 O S
InChI: InChI=1S/C16H18ClN7OS/c1-8-6-26-16(20-8)23-14(25)9-2-4-10(5-3-9)24-7-19-11-12(18)21-15(17)22-13(11)24/h6-7,9-10H,2-5H2,1H3,(H2,18,21,22)(H,20,23,25)/t9-,10+
InChIKey: JIOZKGZDCQTDDN-AOOOYVTPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1csc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N)nc(Cl)nc34)n1
CACTVS 3.385Cc1csc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(Cl)nc34)n1
OpenEye OEToolkits 2.0.7Cc1csc(n1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)Cl
Name:4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
ChEMBL: CHEMBL5085127
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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