Chemical Components in the PDB

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1NY : Summary

Code

1NY

One-letter code

X

Molecule name

4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)carbonyl]amino}benzoic acid

Systematic names

ProgramVersionName
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

Formula

C26 H23 N O3

Formal charge

0

Molecular weight

397.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)NC(=O)c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
SMILES CACTVS 3.370 CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C
Canonical SMILES CACTVS 3.370 CC1(C)CC=C(c2ccccc2)c3cc(ccc13)C(=O)Nc4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CC=C(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4)C

IUPAC InChI

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)

IUPAC InChI key

AZQWAFBHDUNJHM-UHFFFAOYSA-N
1NY

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-08

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned