Chemical Components in the PDB

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1NL : Summary

Code

1NL

One-letter code

X

Molecule name

2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.7.6 2-[2-[(3-aminocarbonylphenyl)carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2S)-3,3-dimethyl-1-oxidanyl-butan-2-yl]carbamoyl]benzoic acid

Formula

C28 H30 N4 O7

Formal charge

0

Molecular weight

534.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c1cc(ccc1)NC(=O)c3nc(OC)ccc3c2ccc(C(=O)NC(C(C)(C)C)CO)cc2C(=O)O
SMILES CACTVS 3.370 COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3cccc(c3)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3cccc(c3)C(=O)N)OC
Canonical SMILES CACTVS 3.370 COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3cccc(c3)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)[C@@H](CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3cccc(c3)C(=O)N)OC

IUPAC InChI

InChI=1S/C28H30N4O7/c1-28(2,3)21(14-33)31-25(35)16-8-9-18(20(13-16)27(37)38)19-10-11-22(39-4)32-23(19)26(36)30-17-7-5-6-15(12-17)24(29)34/h5-13,21,33H,14H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)(H,37,38)/t21-/m1/s1

IUPAC InChI key

QOJVSMMGUMUYEI-OAQYLSRUSA-N
1NL

wwPDB Information

Atom count

69 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned