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BioLiP

PDB CCD ID: KM5
Number of entries in BioLiP: 3
Chemical formula: C23 H28 N8 O3
InChI: InChI=1S/C23H28N8O3/c1-3-30(13-16-12-26-20-18(27-16)19(24)28-23(25)29-20)17-6-4-14(5-7-17)21(32)31-10-8-15(9-11-31)22(33)34-2/h4-7,12,15H,3,8-11,13H2,1-2H3,(H4,24,25,26,28,29)
InChIKey: OTZWZUHDCONCKN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC
CACTVS 3.385CCN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N4CCC(CC4)C(=O)OC
Name:methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-ethyl-amino]phenyl]carbonylpiperidine-4-carboxylate
ChEMBL: CHEMBL5180552
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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