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Summary Geometry Related PDB entries

6EC

Summary

Name:	5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
Formula:	C20 H16 N2 O4
Formal charge:	0
Formula weight:	348.352 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}-2-hydroxybenzoic acid
OpenEye OEToolkits	2.0.4	2-oxidanyl-5-[(3-phenylphenyl)carbamoylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(c1c(O)ccc(c1)NC(=O)Nc2cccc(c2)c3ccccc3)=O
InChI	InChI	1.03	InChI=1S/C20H16N2O4/c23-18-10-9-16(12-17(18)19(24)25)22-20(26)21-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-12,23H,(H,24,25)(H2,21,22,26)
InChIKey	InChI	1.03	BRISALGJKGCDGB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(NC(=O)Nc2cccc(c2)c3ccccc3)ccc1O
SMILES	CACTVS	3.385	OC(=O)c1cc(NC(=O)Nc2cccc(c2)c3ccccc3)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc(cc1)c2cccc(c2)NC(=O)Nc3ccc(c(c3)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)c2cccc(c2)NC(=O)Nc3ccc(c(c3)C(=O)O)O

227344

数据于2024-11-13公开中

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