Chemical Components in the PDB

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CIB : Summary

Code

CIB

One-letter code

X

Molecule name

2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-L-leucinamide
OpenEye OEToolkits 1.5.0 (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide

Formula

C20 H37 N3 O4

Formal charge

0

Molecular weight

383.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C
SMILES CACTVS 3.341 CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C=O
SMILES 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 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 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

IUPAC InChI

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

FMYKJLXRRQTBOR-BZSNNMDCSA-N
CIB

wwPDB Information

Atom count

64 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 CA1 N C sing 1.46 N N
2 N1 C10 N C sing 1.35 N N
3 N1 HN1 N H sing 0.97 N N
4 CA1 C1 C C sing 1.51 N N
5 CA1 CB1 C C sing 1.53 N N
6 CA1 HA1 C H sing 1.09 N N
7 C1 O1 C O doub 1.21 N N
8 C1 N2 C N sing 1.35 N N
9 CB1 CG1 C C sing 1.53 N N
10 CB1 HB11 C H sing 1.09 N N
11 CB1 HB12 C H sing 1.09 N N
12 CG1 CD1 C C sing 1.53 N N
13 CG1 CD2 C C sing 1.53 N N
14 CG1 HG1 C H sing 1.09 N N
15 CD1 HD11 C H sing 1.09 N N
16 CD1 HD12 C H sing 1.09 N N
17 CD1 HD13 C H sing 1.09 N N
18 CD2 HD21 C H sing 1.09 N N
19 CD2 HD22 C H sing 1.09 N N
20 CD2 HD23 C H sing 1.09 N N
21 C10 C25 C C sing 1.51 N N
22 C10 O28 C O doub 1.21 N N
23 C25 H251 C H sing 1.09 N N
24 C25 H252 C H sing 1.09 N N
25 C25 H253 C H sing 1.09 N N
26 N2 CA2 N C sing 1.46 N N
27 N2 HN2 N H sing 0.97 N N
28 CA2 C2 C C sing 1.51 N N
29 CA2 CB2 C C sing 1.53 N N
30 CA2 HA2 C H sing 1.09 N N
31 C2 O2 C O doub 1.21 N N
32 C2 N3 C N sing 1.35 N N
33 CB2 CG2 C C sing 1.53 N N
34 CB2 HB21 C H sing 1.09 N N
35 CB2 HB22 C H sing 1.09 N N
36 CG2 CD3 C C sing 1.53 N N
37 CG2 CD4 C C sing 1.53 N N
38 CG2 HG2 C H sing 1.09 N N
39 CD3 HD31 C H sing 1.09 N N
40 CD3 HD32 C H sing 1.09 N N
41 CD3 HD33 C H sing 1.09 N N
42 CD4 HD41 C H sing 1.09 N N
43 CD4 HD42 C H sing 1.09 N N
44 CD4 HD43 C H sing 1.09 N N
45 N3 CA3 N C sing 1.46 N N
46 N3 HN3 N H sing 0.97 N N
47 CA3 C3 C C sing 1.51 N N
48 CA3 CB3 C C sing 1.53 N N
49 CA3 HA3 C H sing 1.09 N N
50 C3 O3 C O doub 1.21 N N
51 C3 H3 C H sing 1.08 N N
52 CB3 CG3 C C sing 1.53 N N
53 CB3 HB31 C H sing 1.09 N N
54 CB3 HB32 C H sing 1.09 N N
55 CG3 C19 C C sing 1.53 N N
56 CG3 HG31 C H sing 1.09 N N
57 CG3 HG32 C H sing 1.09 N N
58 CE3 C19 C C sing 1.53 N N
59 CE3 HE31 C H sing 1.09 N N
60 CE3 HE32 C H sing 1.09 N N
61 CE3 HE33 C H sing 1.09 N N
62 C19 H191 C H sing 1.09 N N
63 C19 H192 C H sing 1.09 N N



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 Bound ligand 7 1