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BioLiP

PDB CCD ID: 75L
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N9 O
InChI: InChI=1S/C27H31N9O/c1-3-4-14-35-23-24(31-26(35)33-12-7-9-19(28)16-33)36-15-8-13-34(27(36)32-25(23)37)17-22-29-18(2)20-10-5-6-11-21(20)30-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
InChIKey: QWESHPQYRLOVFN-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N4CCCN(C4=NC2=O)Cc5nc(c6ccccc6n5)C
ACDLabs 12.01C=21N(CCCN1c3c(C(N=2)=O)n(CC#CC)c(n3)N4CC(CCC4)N)Cc5nc6c(c(n5)C)cccc6
CACTVS 3.385CC#CCn1c(nc2N3CCCN(Cc4nc(C)c5ccccc5n4)C3=NC(=O)c12)N6CCC[C@@H](N)C6
OpenEye OEToolkits 2.0.5CC#CCn1c2c(nc1N3CCCC(C3)N)N4CCCN(C4=NC2=O)Cc5nc(c6ccccc6n5)C
CACTVS 3.385CC#CCn1c(nc2N3CCCN(Cc4nc(C)c5ccccc5n4)C3=NC(=O)c12)N6CCC[CH](N)C6
Name:2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one
ChEMBL: CHEMBL4557196
ZINC: ZINC000584905187
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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