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CIB : Summary
Code ![](/pdbe/static/images/help.png)
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CIB
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C20 H37 N3 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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383.525 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC(C(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C |
SMILES
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CACTVS |
3.341 |
CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FMYKJLXRRQTBOR-BZSNNMDCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2003-01-22
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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CIB : Atoms of Molecule
Total Number of Atoms: 64
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-0.24 |
0.752 |
-4.048 |
2 |
CA1 |
C |
CA1 |
S |
N |
N |
0 |
-0.158 |
-0.344 |
-3.081 |
3 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-0.283 |
0.206 |
-1.684 |
4 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.107 |
1.328 |
-1.437 |
5 |
CB1 |
C |
CB1 |
N |
N |
N |
0 |
1.188 |
-1.056 |
-3.23 |
6 |
CG1 |
C |
CG1 |
N |
N |
N |
0 |
1.315 |
-1.615 |
-4.648 |
7 |
CD1 |
C |
CD1 |
N |
N |
N |
0 |
2.661 |
-2.326 |
-4.797 |
8 |
CD2 |
C |
CD2 |
N |
N |
N |
0 |
0.181 |
-2.609 |
-4.908 |
9 |
C10 |
C |
C10 |
N |
N |
N |
0 |
0.662 |
1.753 |
-4.01 |
10 |
C25 |
C |
C25 |
N |
N |
N |
0 |
0.578 |
2.881 |
-5.005 |
11 |
O28 |
O |
O28 |
N |
N |
N |
0 |
1.542 |
1.744 |
-3.176 |
12 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-0.828 |
-0.546 |
-0.708 |
13 |
CA2 |
C |
CA2 |
S |
N |
N |
0 |
-0.995 |
0.006 |
0.637 |
14 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.193 |
-0.808 |
1.618 |
15 |
O2 |
O |
O2 |
N |
N |
N |
0 |
0.454 |
-1.758 |
1.231 |
16 |
CB2 |
C |
CB2 |
N |
N |
N |
0 |
-2.474 |
-0.037 |
1.027 |
17 |
CG2 |
C |
CG2 |
N |
N |
N |
0 |
-3.27 |
0.895 |
0.112 |
18 |
CD3 |
C |
CD3 |
N |
N |
N |
0 |
-4.76 |
0.787 |
0.446 |
19 |
CD4 |
C |
CD4 |
N |
N |
N |
0 |
-2.804 |
2.336 |
0.324 |
20 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-0.195 |
-0.482 |
2.926 |
21 |
CA3 |
C |
CA3 |
S |
N |
N |
0 |
0.585 |
-1.274 |
3.88 |
22 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-0.266 |
-2.395 |
4.417 |
23 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-1.407 |
-2.519 |
4.042 |
24 |
CB3 |
C |
CB3 |
N |
N |
N |
0 |
1.038 |
-0.38 |
5.035 |
25 |
CG3 |
C |
CG3 |
N |
N |
N |
0 |
1.903 |
0.758 |
4.49 |
26 |
CE3 |
C |
CE3 |
N |
N |
N |
0 |
3.222 |
2.79 |
5.099 |
27 |
C19 |
C |
C19 |
N |
N |
N |
0 |
2.357 |
1.652 |
5.645 |
28 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
-0.944 |
0.759 |
-4.715 |
29 |
HA1 |
H |
HA1 |
N |
N |
N |
0 |
-0.965 |
-1.052 |
-3.266 |
30 |
HB11 |
H |
1HB1 |
N |
N |
N |
0 |
1.995 |
-0.347 |
-3.045 |
31 |
HB12 |
H |
2HB1 |
N |
N |
N |
0 |
1.249 |
-1.872 |
-2.51 |
32 |
HG1 |
H |
HG1 |
N |
N |
N |
0 |
1.254 |
-0.798 |
-5.368 |
33 |
HD11 |
H |
1HD1 |
N |
N |
N |
0 |
2.751 |
-2.725 |
-5.808 |
34 |
HD12 |
H |
2HD1 |
N |
N |
N |
0 |
3.469 |
-1.618 |
-4.612 |
35 |
HD13 |
H |
3HD1 |
N |
N |
N |
0 |
2.722 |
-3.143 |
-4.078 |
36 |
HD21 |
H |
1HD2 |
N |
N |
N |
0 |
0.242 |
-3.426 |
-4.188 |
37 |
HD22 |
H |
2HD2 |
N |
N |
N |
0 |
-0.777 |
-2.102 |
-4.801 |
38 |
HD23 |
H |
3HD2 |
N |
N |
N |
0 |
0.271 |
-3.008 |
-5.918 |
39 |
H251 |
H |
1H25 |
N |
N |
N |
0 |
1.385 |
3.59 |
-4.82 |
40 |
H252 |
H |
2H25 |
N |
N |
N |
0 |
0.668 |
2.483 |
-6.015 |
41 |
H253 |
H |
3H25 |
N |
N |
N |
0 |
-0.381 |
3.388 |
-4.899 |
42 |
HB22 |
H |
2HB2 |
N |
N |
N |
0 |
-2.587 |
0.284 |
2.062 |
43 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
-1.11 |
-1.455 |
-0.898 |
44 |
HA2 |
H |
HA2 |
N |
N |
N |
0 |
-0.646 |
1.039 |
0.651 |
45 |
HB21 |
H |
1HB2 |
N |
N |
N |
0 |
-2.847 |
-1.056 |
0.921 |
46 |
HG2 |
H |
HG2 |
N |
N |
N |
0 |
-3.109 |
0.609 |
-0.926 |
47 |
HD31 |
H |
1HD3 |
N |
N |
N |
0 |
-5.327 |
1.451 |
-0.205 |
48 |
HD32 |
H |
2HD3 |
N |
N |
N |
0 |
-5.092 |
-0.24 |
0.295 |
49 |
HD33 |
H |
3HD3 |
N |
N |
N |
0 |
-4.921 |
1.072 |
1.485 |
50 |
HD41 |
H |
1HD4 |
N |
N |
N |
0 |
-2.859 |
2.584 |
1.384 |
51 |
HD42 |
H |
2HD4 |
N |
N |
N |
0 |
-1.775 |
2.44 |
-0.02 |
52 |
HD43 |
H |
3HD4 |
N |
N |
N |
0 |
-3.446 |
3.013 |
-0.241 |
53 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
-0.713 |
0.277 |
3.235 |
54 |
HA3 |
H |
HA3 |
N |
N |
N |
0 |
1.458 |
-1.69 |
3.378 |
55 |
H3 |
H |
H3 |
N |
N |
N |
0 |
0.143 |
-3.087 |
5.137 |
56 |
HB31 |
H |
1HB3 |
N |
N |
N |
0 |
1.619 |
-0.969 |
5.745 |
57 |
HB32 |
H |
2HB3 |
N |
N |
N |
0 |
0.165 |
0.036 |
5.537 |
58 |
HG31 |
H |
1HG3 |
N |
N |
N |
0 |
1.323 |
1.347 |
3.78 |
59 |
HG32 |
H |
2HG3 |
N |
N |
N |
0 |
2.777 |
0.342 |
3.987 |
60 |
HE31 |
H |
1HE3 |
N |
N |
N |
0 |
3.545 |
3.428 |
5.922 |
61 |
HE32 |
H |
2HE3 |
N |
N |
N |
0 |
4.095 |
2.374 |
4.597 |
62 |
HE33 |
H |
3HE3 |
N |
N |
N |
0 |
2.641 |
3.38 |
4.39 |
63 |
H191 |
H |
1H19 |
N |
N |
N |
0 |
2.937 |
1.063 |
6.355 |
64 |
H192 |
H |
2H19 |
N |
N |
N |
0 |
1.483 |
2.068 |
6.147 |
CIB : Chemical Bonds
Total Number of Bonds: 63
CIB : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CIB |
1j2q ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724103238601) |
Bound ligand
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7 |
1 |
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