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Summary Geometry Related PDB entries

QUP

Summary

Name:	1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide
Formula:	C18 H14 Cl N5 O
Formal charge:	0
Formula weight:	351.79 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	1.7.6	1-(5-chloranyl-2-methyl-phenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-yl-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(c(cc1)C)n4c(C(=O)N)cc(c2ncnn3cccc23)c4
InChI	InChI	1.03	InChI=1S/C18H14ClN5O/c1-11-4-5-13(19)8-15(11)23-9-12(7-16(23)18(20)25)17-14-3-2-6-24(14)22-10-21-17/h2-10H,1H3,(H2,20,25)
InChIKey	InChI	1.03	LCPNDRXSKAUPSE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(Cl)cc1n2cc(cc2C(N)=O)c3ncnn4cccc34
SMILES	CACTVS	3.385	Cc1ccc(Cl)cc1n2cc(cc2C(N)=O)c3ncnn4cccc34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1n2cc(cc2C(=O)N)c3c4cccn4ncn3)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1n2cc(cc2C(=O)N)c3c4cccn4ncn3)Cl

222926

数据于2024-07-24公开中

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