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Summary Geometry Related PDB entries

JYS

Summary

Name:	1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
Formula:	C21 H17 Br F N3 O3
Formal charge:	0
Formula weight:	458.28 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
OpenEye OEToolkits	2.0.6	1-(4-bromanyl-7-fluoranyl-1~{H}-indol-3-yl)-2-[4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c2c(c1F)ncc2C(=O)C(N3CCN(CC3)C(=O)c4ccccc4)=O)Br
InChI	InChI	1.03	InChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2
InChIKey	InChI	1.03	FHPUNKHJTFLQMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(Br)c2c1[nH]cc2C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4
SMILES	CACTVS	3.385	Fc1ccc(Br)c2c1[nH]cc2C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(ccc4F)Br
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(ccc4F)Br

218500

PDB entries from 2024-04-17

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