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Summary Geometry Related PDB entries

WI8

Summary

Name:	2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
Formula:	C18 H16 Br N3 O4
Formal charge:	0
Formula weight:	418.241 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits	2.0.7	2-[[5-bromanyl-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C=1CCCC=1C(=O)Nc1cc(Br)ccc1c1nc(no1)C1CC1
InChI	InChI	1.06	InChI=1S/C18H16BrN3O4/c19-10-6-7-13(17-21-15(22-26-17)9-4-5-9)14(8-10)20-16(23)11-2-1-3-12(11)18(24)25/h6-9H,1-5H2,(H,20,23)(H,24,25)
InChIKey	InChI	1.06	DVAOUWNHGPPGMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1=C(CCC1)C(=O)Nc2cc(Br)ccc2c3onc(n3)C4CC4
SMILES	CACTVS	3.385	OC(=O)C1=C(CCC1)C(=O)Nc2cc(Br)ccc2c3onc(n3)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C4CC4

223532

數據於2024-08-07公開中

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