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Summary Geometry Related PDB entries

552

Summary

Name:	(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
Formula:	C19 H17 Cl F N3 O3
Formal charge:	0
Formula weight:	389.808 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
OpenEye OEToolkits	1.5.0	(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-pyrrolidin-1-ylcarbonyl-6H-pyrrolo[5,1-f]pyrazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)COC3=NC(Cl)=C2C=CC(N2C3=O)C(=O)N4CCCC4
SMILES_CANONICAL	CACTVS	3.341	Fc1ccc(COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)cc1
SMILES	CACTVS	3.341	Fc1ccc(COC2=NC(=C3C=C[CH](N3C2=O)C(=O)N4CCCC4)Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1COC2=NC(=C3C=CC(N3C2=O)C(=O)N4CCCC4)Cl)F
InChI	InChI	1.03	InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1
InChIKey	InChI	1.03	HPAFVLDARQIHPU-HNNXBMFYSA-N

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数据于2024-07-17公开中

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