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Summary Geometry Related PDB entries

FVR

Summary

Name:	3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
Formula:	C26 H29 N5 O2
Formal charge:	0
Formula weight:	443.541 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H29N5O2/c1-30-15-20(19-8-10-22(11-9-19)33-17-18-6-4-3-5-7-18)14-21(16-30)28-26-29-23-12-13-27-24(23)25(32)31(26)2/h3-13,20-21,27H,14-17H2,1-2H3,(H,28,29)/t20-,21+/m0/s1
InChIKey	InChI	1.03	GUFVCUSKHSXTFY-LEWJYISDSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C[C@@H](C[C@@H](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4C
SMILES	CACTVS	3.385	CN1C[CH](C[CH](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc(cc4)OCc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc(cc4)OCc5ccccc5

223790

건을2024-08-14부터공개중

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