English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

DX8

Summary

Name:	2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C14 H11 N5 O2
Formal charge:	0
Formula weight:	281.269 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits	1.5.0	2-amino-6-(4-methoxyphenyl)-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N
SMILES	CACTVS	3.341	COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N
InChI	InChI	1.03	InChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
InChIKey	InChI	1.03	XIQVXNJSPIMGQQ-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon