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Summary Geometry Related PDB entries

75N

Summary

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
Formula:	C26 H27 N9 O
Formal charge:	0
Formula weight:	481.552 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	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
OpenEye OEToolkits	2.0.5	2-[(3~{R})-3-azanylpiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[2,1-b]purin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(#CCn5c2c(n1c(ncc1)N(C2=O)Cc4nc(c3ccccc3n4)C)nc5N6CCCC(C6)N)C
InChI	InChI	1.03	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	InChI	1.03	MQXMHDINDWMFHK-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[C@@H](N)C6
SMILES	CACTVS	3.385	CC#CCn1c(nc2n3ccnc3N(Cc4nc(C)c5ccccc5n4)C(=O)c12)N6CCC[CH](N)C6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6n5)C
SMILES	OpenEye OEToolkits	2.0.5	CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5nc(c6ccccc6n5)C

222415

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