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Summary Geometry Related PDB entries

CQU

Summary

Name:	N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C15 H13 N7
Formal charge:	0
Formula weight:	291.311 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	1.5.0	N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[3,2-e]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4
SMILES_CANONICAL	CACTVS	3.341	Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34
SMILES	CACTVS	3.341	Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	1.5.0	Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3
InChI	InChI	1.03	InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
InChIKey	InChI	1.03	OKGCSZUKOGMZAL-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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