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Summary Geometry Related PDB entries

RW5

Summary

Name:	[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
Formula:	C18 H20 N4 O2
Formal charge:	0
Formula weight:	324.377 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
OpenEye OEToolkits	2.0.7	[(2~{S},4~{S})-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1CCN(C(C1)c1ccc(C)o1)C(=O)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1
InChIKey	InChI	1.06	ZHFXJVHZUDTZGC-FZMZJTMJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCN([C@@H](C1)c2oc(C)cc2)C(=O)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	C[CH]1CCN([CH](C1)c2oc(C)cc2)C(=O)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(o1)[C@@H]2C[C@H](CCN2C(=O)c3c4cc[nH]c4ncn3)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(o1)C2CC(CCN2C(=O)c3c4cc[nH]c4ncn3)C

222415

數據於2024-07-10公開中

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