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Summary Geometry Related PDB entries

MVQ

Summary

Name:	(2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide
Formula:	C23 H27 N5 O3 S
Formal charge:	0
Formula weight:	453.557 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H27N5O3S/c1-27-19(16-9-12-31-13-10-16)26-21-18(22(27)30)25-23(32-21)28-11-5-8-17(28)20(29)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKey	InChI	1.03	FYUIPOUZYCBCCU-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[C@@H]4C(=O)NCc5ccccc5
SMILES	CACTVS	3.385	CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[CH]4C(=O)NCc5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)c2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N=C1C5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)c2c(sc(n2)N3CCCC3C(=O)NCc4ccccc4)N=C1C5CCOCC5

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