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BioLiP

PDB CCD ID: 75N
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N9 O
InChI: InChI=1S/C26H27N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-11,14,18H,7-8,12-13,15-16,27H2,1-2H3/t18-/m1/s1
InChIKey: MQXMHDINDWMFHK-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6n5)C
OpenEye OEToolkits 2.0.5CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6n5)C
CACTVS 3.385CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[CH](N)C6
CACTVS 3.385CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[C@@H](N)C6
ACDLabs 12.01C(#CCn5c2c(n1c(ncc1)N(C2=O)Cc4nc(c3ccccc3n4)C)nc5N6CCCC(C6)N)C
Name:2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one
ZINC: ZINC000584905092
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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