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Summary Geometry Related PDB entries

1NY

Summary

Name:	4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid
Formula:	C26 H23 N O3
Formal charge:	0
Formula weight:	397.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid
OpenEye OEToolkits	1.7.6	4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbonylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)NC(=O)c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
InChI	InChI	1.03	InChI=1S/C26H23NO3/c1-26(2)15-14-21(17-6-4-3-5-7-17)22-16-19(10-13-23(22)26)24(28)27-20-11-8-18(9-12-20)25(29)30/h3-14,16H,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKey	InChI	1.03	AZQWAFBHDUNJHM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O
SMILES	CACTVS	3.370	CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C

223532

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