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Summary Geometry Related PDB entries

75L

Summary

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
Formula:	C27 H31 N9 O
Formal charge:	0
Formula weight:	497.595 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)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one
OpenEye OEToolkits	2.0.5	2-[(3~{R})-3-azanylpiperidin-1-yl]-3-but-2-ynyl-6-[(4-methylquinazolin-2-yl)methyl]-8,9-dihydro-7~{H}-pyrimido[2,1-b]purin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=21N(CCCN1c3c(C(N=2)=O)n(CC#CC)c(n3)N4CC(CCC4)N)Cc5nc6c(c(n5)C)cccc6
InChI	InChI	1.03	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	InChI	1.03	QWESHPQYRLOVFN-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#CCn1c(nc2N3CCCN(Cc4nc(C)c5ccccc5n4)C3=NC(=O)c12)N6CCC[C@@H](N)C6
SMILES	CACTVS	3.385	CC#CCn1c(nc2N3CCCN(Cc4nc(C)c5ccccc5n4)C3=NC(=O)c12)N6CCC[CH](N)C6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N4CCCN(C4=NC2=O)Cc5nc(c6ccccc6n5)C
SMILES	OpenEye OEToolkits	2.0.5	CC#CCn1c2c(nc1N3CCCC(C3)N)N4CCCN(C4=NC2=O)Cc5nc(c6ccccc6n5)C

223532

PDB entries from 2024-08-07

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