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



2KD : Atoms of Molecule

Total Number of Atoms: 57
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N01 N N01 N Y N 0 -0.433 -0.331 -0.401
2 C02 C C02 N Y N 0 -1.101 -1.216 0.31
3 C03 C C03 N Y N 0 -0.466 -2.112 1.181
4 C04 C C04 N Y N 0 0.917 -2.075 1.307
5 C05 C C05 N Y N 0 1.637 -1.083 0.507
6 C06 C C06 N Y N 0 0.891 -0.223 -0.344
7 C07 C C07 N Y N 0 3.027 -0.97 0.567
8 C08 C C08 N Y N 0 3.666 -0.016 -0.209
9 C09 C C09 N Y N 0 2.925 0.831 -1.049
10 C10 C C10 N Y N 0 1.573 0.736 -1.12
11 C11 C C11 N N N 0 -2.577 -1.266 0.184
12 C12 C C12 N N N 0 1.632 -2.998 2.212
13 C13 C C13 N Y N 0 5.142 0.111 -0.151
14 O14 O O14 N N N 0 -3.215 -2.074 0.83
15 N15 N N15 N N N 0 -3.212 -0.415 -0.646
16 C16 C C16 S N N 0 -4.671 -0.464 -0.77
17 C17 C C17 N N N 0 -5.19 0.901 -1.226
18 C18 C C18 N Y N 0 -4.916 1.925 -0.155
19 C19 C C19 N N N 0 -5.054 -1.511 -1.784
20 O20 O O20 N N N 0 -4.196 -2.151 -2.346
21 O21 O O21 N N N 0 -6.348 -1.734 -2.064
22 C22 C C22 N N N 0 -6.643 -2.757 -3.05
23 O23 O O23 N N N 0 2.846 -3.014 2.227
24 O24 O O24 N N N 0 0.937 -3.822 3.02
25 C25 C C25 N Y N 0 5.793 1.067 -0.928
26 C26 C C26 N Y N 0 7.168 1.181 -0.871
27 C27 C C27 N Y N 0 7.9 0.347 -0.043
28 C28 C C28 N Y N 0 7.259 -0.604 0.73
29 C29 C C29 N Y N 0 5.885 -0.723 0.685
30 C30 C C30 N Y N 0 -3.727 2.632 -0.165
31 C31 C C31 N Y N 0 -3.473 3.572 0.815
32 C32 C C32 N Y N 0 -4.411 3.806 1.809
33 C33 C C33 N Y N 0 -5.603 3.096 1.817
34 C34 C C34 N Y N 0 -5.855 2.161 0.832
35 CL CL CL N N N 0 7.981 2.372 -1.837
36 O36 O O36 N N N 0 -4.163 4.73 2.775
37 H1 H H1 N N N 0 -1.047 -2.825 1.748
38 H2 H H2 N N N 0 3.6 -1.62 1.212
39 H3 H H3 N N N 0 3.439 1.569 -1.647
40 H4 H H4 N N N 0 1.02 1.396 -1.772
41 H5 H H5 N N N 0 -2.703 0.23 -1.162
42 H6 H H6 N N N 0 -5.109 -0.716 0.195
43 H7 H H7 N N N 0 -4.686 1.193 -2.147
44 H8 H H8 N N N 0 -6.264 0.84 -1.403
45 H9 H H9 N N N 0 -6.18 -2.49 -4.0
46 H10 H H10 N N N 0 -6.248 -3.714 -2.71
47 H11 H H11 N N N 0 -7.722 -2.835 -3.182
48 H12 H H12 N N N 0 1.448 -4.408 3.595
49 H13 H H13 N N N 0 5.223 1.718 -1.575
50 H14 H H14 N N N 0 8.975 0.439 0.0
51 H15 H H15 N N N 0 7.834 -1.253 1.374
52 H16 H H16 N N N 0 5.386 -1.466 1.289
53 H17 H H17 N N N 0 -2.997 2.449 -0.94
54 H18 H H18 N N N 0 -2.545 4.124 0.807
55 H19 H H19 N N N 0 -6.335 3.276 2.591
56 H20 H H20 N N N 0 -6.782 1.608 0.837
57 H21 H H21 N N N 0 -4.467 5.621 2.554



2KD : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O36 C32 O C sing 1.36 N N
2 C33 C32 C C doub 1.39 N Y
3 C33 C34 C C sing 1.38 N Y
4 C32 C31 C C sing 1.39 N Y
5 C34 C18 C C doub 1.38 N Y
6 C31 C30 C C doub 1.38 N Y
7 C18 C30 C C sing 1.38 N Y
8 C18 C17 C C sing 1.51 N N
9 C17 C16 C C sing 1.53 N N
10 O21 C22 O C sing 1.45 N N
11 O21 C19 O C sing 1.34 N N
12 C16 C19 C C sing 1.51 N N
13 C16 N15 C N sing 1.47 N N
14 O14 C11 O C doub 1.22 N N
15 C19 O20 C O doub 1.21 N N
16 N15 C11 N C sing 1.35 N N
17 C11 C02 C C sing 1.48 N N
18 N01 C02 N C doub 1.32 N Y
19 N01 C06 N C sing 1.33 N Y
20 C02 C03 C C sing 1.4 N Y
21 C10 C06 C C doub 1.41 N Y
22 C10 C09 C C sing 1.36 N Y
23 C06 C05 C C sing 1.42 N Y
24 C03 C04 C C doub 1.39 N Y
25 C09 C08 C C doub 1.4 N Y
26 C05 C04 C C sing 1.46 N Y
27 C05 C07 C C doub 1.4 N Y
28 C04 C12 C C sing 1.48 N N
29 O23 C12 O C doub 1.21 N N
30 C29 C28 C C doub 1.38 N Y
31 C29 C13 C C sing 1.4 N Y
32 C08 C07 C C sing 1.39 N Y
33 C08 C13 C C sing 1.48 N N
34 C12 O24 C O sing 1.35 N N
35 C28 C27 C C sing 1.38 N Y
36 C13 C25 C C doub 1.39 N Y
37 C27 C26 C C doub 1.38 N Y
38 C25 C26 C C sing 1.38 N Y
39 C26 CL C CL sing 1.74 N N
40 C03 H1 C H sing 1.08 N N
41 C07 H2 C H sing 1.08 N N
42 C09 H3 C H sing 1.08 N N
43 C10 H4 C H sing 1.08 N N
44 N15 H5 N H sing 0.97 N N
45 C16 H6 C H sing 1.09 N N
46 C17 H7 C H sing 1.09 N N
47 C17 H8 C H sing 1.09 N N
48 C22 H9 C H sing 1.09 N N
49 C22 H10 C H sing 1.09 N N
50 C22 H11 C H sing 1.09 N N
51 O24 H12 O H sing 0.97 N N
52 C25 H13 C H sing 1.08 N N
53 C27 H14 C H sing 1.08 N N
54 C28 H15 C H sing 1.08 N N
55 C29 H16 C H sing 1.08 N N
56 C30 H17 C H sing 1.08 N N
57 C31 H18 C H sing 1.08 N N
58 C33 H19 C H sing 1.08 N N
59 C34 H20 C H sing 1.08 N N
60 O36 H21 O H sing 0.97 N N



2KD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2KD 4nj3 Open in New Window Bound ligand 1 1