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BioLiP

PDB CCD ID: XIH
Number of entries in BioLiP: 5
Chemical formula: C20 H23 N7 O2
InChI: InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
InChIKey: XJNKUWDMCBZMTG-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)N(C4=O)C)C
OpenEye OEToolkits 1.5.0CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C
OpenEye OEToolkits 1.5.0CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C
CACTVS 3.341CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4C#N)c2C1=O
CACTVS 3.341CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O
Name:2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
DrugBank: DB08743
ZINC: ZINC000003839213
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)(download the PDF file).
  • 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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