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Summary Geometry Related PDB entries

VY7

Summary

Name:	1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid
Formula:	C20 H24 N6 O4
Formal charge:	0
Formula weight:	412.442 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{2-[2-(2,4-diamino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}piperidine-4-carboxylic acid
OpenEye OEToolkits	2.0.7	1-[2-[2-[2,4-bis(azanyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxidanylidene-ethoxy]phenyl]piperidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Oc1c(cccc1)N2CCC(CC2)C(=O)O)C(N3Cc4c(C3)nc(N)nc4N)=O
InChI	InChI	1.03	InChI=1S/C20H24N6O4/c21-18-13-9-26(10-14(13)23-20(22)24-18)17(27)11-30-16-4-2-1-3-15(16)25-7-5-12(6-8-25)19(28)29/h1-4,12H,5-11H2,(H,28,29)(H4,21,22,23,24)
InChIKey	InChI	1.03	GJSALIBRKRZNLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(N)c2CN(Cc2n1)C(=O)COc3ccccc3N4CCC(CC4)C(O)=O
SMILES	CACTVS	3.385	Nc1nc(N)c2CN(Cc2n1)C(=O)COc3ccccc3N4CCC(CC4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)N2CCC(CC2)C(=O)O)OCC(=O)N3Cc4c(nc(nc4N)N)C3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)N2CCC(CC2)C(=O)O)OCC(=O)N3Cc4c(nc(nc4N)N)C3

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