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Summary Geometry Related PDB entries

EK5

Summary

Name:	4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
Formula:	C23 H19 Cl N4 O2
Formal charge:	0
Formula weight:	418.876 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	1.7.6	4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)c2cnnc2c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5
InChI	InChI	1.03	InChI=1S/C23H19ClN4O2/c24-18-3-1-2-15(9-18)19-13-27-28-22(19)17-10-20(25-12-17)23(29)26-11-14-4-5-21-16(8-14)6-7-30-21/h1-5,8-10,12-13,25H,6-7,11H2,(H,26,29)(H,27,28)
InChIKey	InChI	1.03	IVRHNXDBTVKZAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Clc1cccc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4
SMILES	CACTVS	3.370	Clc1cccc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc5c(c4)CCO5
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)NCc4ccc5c(c4)CCO5

224931

數據於2024-09-11公開中

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