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Summary Geometry Related PDB entries

A1AQR

Summary

Name:	(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
Formula:	C19 H21 Br N4 O
Formal charge:	0
Formula weight:	401.3 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
OpenEye OEToolkits	2.0.7	(1~{S},3~{S})-~{N}-(6-bromanyl-5-pyrimidin-2-yl-pyridin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C\C(C)=C/C1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C
InChI	InChI	1.06	InChI=1S/C19H21BrN4O/c1-11(2)10-13-15(19(13,3)4)18(25)24-14-7-6-12(16(20)23-14)17-21-8-5-9-22-17/h5-10,13,15H,1-4H3,(H,23,24,25)/t13-,15+/m0/s1
InChIKey	InChI	1.06	XIITZGMKUBIQRI-DZGCQCFKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(c(Br)n2)c3ncccn3)C1(C)C
SMILES	CACTVS	3.385	CC(C)=C[CH]1[CH](C(=O)Nc2ccc(c(Br)n2)c3ncccn3)C1(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=C[C@H]1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncccn3)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CC1C(C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3ncccn3)C

248335

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