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Summary Geometry Related PDB entries

4UF

Summary

Name:	4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
Formula:	C24 H22 N4 O5
Formal charge:	0
Formula weight:	446.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
OpenEye OEToolkits	1.9.2	4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methyl-pyrazol-3-yl]carbonylamino]methyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c4cc(C(=O)OCC)nc4ccc1c3cc(C(=O)NCc2ccc(C(=O)O)cc2)nn3C
InChI	InChI	1.03	InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
InChIKey	InChI	1.03	MMJPVSDTLGFIQW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(O)=O
SMILES	CACTVS	3.385	CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCOC(=O)c1cc2cc(ccc2[nH]1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	CCOC(=O)c1cc2cc(ccc2[nH]1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(=O)O

222926

数据于2024-07-24公开中

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