Chemical Components in the PDB

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2KD : Summary

Code

2KD

One-letter code

X

Molecule name

6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
OpenEye OEToolkits 1.7.6 6-(3-chlorophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]carbamoyl]quinoline-4-carboxylic acid

Formula

C27 H21 Cl N2 O6

Formal charge

0

Molecular weight

504.918 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C(NC(=O)c1nc2ccc(cc2c(c1)C(=O)O)c3cccc(Cl)c3)Cc4ccc(O)cc4
SMILES CACTVS 3.385 COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(ccc3n2)c4cccc(Cl)c4
SMILES OpenEye OEToolkits 1.7.6 COC(=O)C(Cc1ccc(cc1)O)NC(=O)c2cc(c3cc(ccc3n2)c4cccc(c4)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(ccc3n2)c4cccc(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)c2cc(c3cc(ccc3n2)c4cccc(c4)Cl)C(=O)O

IUPAC InChI

InChI=1S/C27H21ClN2O6/c1-36-27(35)24(11-15-5-8-19(31)9-6-15)30-25(32)23-14-21(26(33)34)20-13-17(7-10-22(20)29-23)16-3-2-4-18(28)12-16/h2-10,12-14,24,31H,11H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1

IUPAC InChI key

LTZGVONWBPMCBP-DEOSSOPVSA-N
2KD

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-18

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned