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Summary Geometry Related PDB entries

BPQ

Summary

Name:	tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
Formula:	C12 H17 N5 O3
Formal charge:	0
Formula weight:	279.295 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
OpenEye OEToolkits	1.5.0	tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)methyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC(C)(C)C)NCc1cnc2N=C(NC(=O)c12)N
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12
SMILES	CACTVS	3.341	CC(C)(C)OC(=O)NCc1c[nH]c2N=C(N)NC(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N
InChI	InChI	1.03	InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
InChIKey	InChI	1.03	RXVQMCMIOHBKNE-UHFFFAOYSA-N

224004

PDB entries from 2024-08-21

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