Chemical Components in the PDB

pdbe.org/chem
spacer

1G1 : Summary

Code

1G1

One-letter code

X

Molecule name

N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-N-[(2S)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-[[(2S)-2-[(azanylidene-$l^{4}-azanylidene)amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

Formula

C33 H49 N7 O5 S

Formal charge

0

Molecular weight

655.852 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc1ccccc1)N=[N]=N)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N]=N
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N=[N]=N)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](Cc2ccccc2)N=[N]=N

IUPAC InChI

InChI=1S/C33H50N7O5S/c1-22(2)17-28(31(41)36-27(15-16-46(5,44)45)19-25-11-13-26(21-34)14-12-25)37-32(42)29(18-23(3)4)38-33(43)30(39-40-35)20-24-9-7-6-8-10-24/h6-14,22-23,27-30,35H,15-21,34H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t27-,28+,29+,30+/m1/s1

IUPAC InChI key

NBVHKDCONVHHDW-RYTSNQFKSA-N

Has sub-components

1G2 , LEU , LEU , 1G3
1G1

wwPDB Information

Atom count

95 (46 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned



1G1 : Atoms of Molecule

Total Number of Atoms: 95
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C12 N N N 0
2 O13 O O13 N N N 0
3 C8 C C8 S N N 0
4 N9 N N9 N N N 0
5 N10 N N10 N N N 1
6 N11 N N11 N N N -1
7 C7 C C7 N N N 0
8 C3 C C3 N Y N 0
9 C2 C C2 N Y N 0
10 C1 C C1 N Y N 0
11 C4 C C4 N Y N 0
12 C5 C C5 N Y N 0
13 C6 C C6 N Y N 0
14 N14 N N14 N N N 0
15 C15 C C15 S N N 0
16 C25 C C25 N N N 0
17 O26 O O26 N N N 0
18 C16 C C16 N N N 0
19 C17 C C17 N N N 0
20 C18 C C18 N N N 0
21 C19 C C19 N N N 0
22 N27 N N27 N N N 0
23 C28 C C28 S N N 0
24 C33 C C33 N N N 0
25 O34 O O34 N N N 0
26 C29 C C29 N N N 0
27 C30 C C30 N N N 0
28 C31 C C31 N N N 0
29 C32 C C32 N N N 0
30 O50 O O50 N N N 0
31 S48 S S48 N N N 0
32 O49 O O49 N N N 0
33 C51 C C51 N N N 0
34 C47 C C47 N N N 0
35 C46 C C46 N N N 0
36 C36 C C36 S N N 0
37 C37 C C37 N N N 0
38 C38 C C38 N Y N 0
39 C43 C C43 N Y N 0
40 C42 C C42 N Y N 0
41 C41 C C41 N Y N 0
42 C44 C C44 N N N 0
43 N45 N N45 N N N 0
44 C40 C C40 N Y N 0
45 C39 C C39 N Y N 0
46 N35 N N35 N N N 0
47 H43 H H43 N N N 0
48 H45 H H45 N N N 0
49 H46 H H46 N N N 0
50 H47 H H47 N N N 0
51 H48 H H48 N N N 0
52 H49 H H49 N N N 0
53 H50 H H50 N N N 0
54 H51 H H51 N N N 0
55 H42 H H42 N N N 0
56 H32 H H32 N N N 0
57 H33 H H33 N N N 0
58 H34 H H34 N N N 0
59 H35 H H35 N N N 0
60 H39 H H39 N N N 0
61 H40 H H40 N N N 0
62 H41 H H41 N N N 0
63 H36 H H36 N N N 0
64 H37 H H37 N N N 0
65 H38 H H38 N N N 0
66 H31 H H31 N N N 0
67 H21 H H21 N N N 0
68 H22 H H22 N N N 0
69 H23 H H23 N N N 0
70 H24 H H24 N N N 0
71 H28 H H28 N N N 0
72 H29 H H29 N N N 0
73 H30 H H30 N N N 0
74 H25 H H25 N N N 0
75 H26 H H26 N N N 0
76 H27 H H27 N N N 0
77 H1 H H1 N N N 0
78 H2 H H2 N N N 0
79 H3 H H3 N N N 0
80 H4 H H4 N N N 0
81 H5 H H5 N N N 0
82 H6 H H6 N N N 0
83 H7 H H7 N N N 0
84 H8 H H8 N N N 0
85 H9 H H9 N N N 0
86 H10 H H10 N N N 0
87 H11 H H11 N N N 0
88 H12 H H12 N N N 0
89 H13 H H13 N N N 0
90 H14 H H14 N N N 0
91 H15 H H15 N N N 0
92 H16 H H16 N N N 0
93 H18 H H18 N N N 0
94 H19 H H19 N N N 0
95 H20 H H20 N N N 0



1G1 : Chemical Bonds

Total Number of Bonds: 96
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O50 S48 O S doub N N
2 C47 C46 C C sing N N
3 C47 S48 C S sing N N
4 C46 C36 C C sing N N
5 S48 C51 S C sing N N
6 S48 O49 S O doub N N
7 C37 C36 C C sing N N
8 C37 C38 C C sing N N
9 C43 C38 C C doub N Y
10 C43 C42 C C sing N Y
11 C36 N35 C N sing N N
12 C38 C39 C C sing N Y
13 C42 C41 C C doub N Y
14 C39 C40 C C doub N Y
15 C41 C40 C C sing N Y
16 C41 C44 C C sing N N
17 N35 C33 N C sing N N
18 C44 N45 C N sing N N
19 C33 O34 C O doub N N
20 C33 C28 C C sing N N
21 C29 C28 C C sing N N
22 C29 C30 C C sing N N
23 C28 N27 C N sing N N
24 C32 C30 C C sing N N
25 C30 C31 C C sing N N
26 N27 C25 N C sing N N
27 O26 C25 O C doub N N
28 C25 C15 C C sing N N
29 C19 C17 C C sing N N
30 C17 C16 C C sing N N
31 C17 C18 C C sing N N
32 C16 C15 C C sing N N
33 C15 N14 C N sing N N
34 N14 C12 N C sing N N
35 O13 C12 O C doub N N
36 C12 C8 C C sing N N
37 C8 C7 C C sing N N
38 C8 N9 C N sing N N
39 C7 C3 C C sing N N
40 N9 N10 N N doub N N
41 N10 N11 N N doub N N
42 C3 C2 C C doub N Y
43 C3 C4 C C sing N Y
44 C2 C1 C C sing N Y
45 C4 C5 C C doub N Y
46 C1 C6 C C doub N Y
47 C5 C6 C C sing N Y
48 C51 H1 C H sing N N
49 C51 H2 C H sing N N
50 C51 H3 C H sing N N
51 C47 H4 C H sing N N
52 C47 H5 C H sing N N
53 C46 H6 C H sing N N
54 C46 H7 C H sing N N
55 C36 H8 C H sing N N
56 C37 H9 C H sing N N
57 C37 H10 C H sing N N
58 C43 H11 C H sing N N
59 C42 H12 C H sing N N
60 C44 H13 C H sing N N
61 C44 H14 C H sing N N
62 N45 H15 N H sing N N
63 N45 H16 N H sing N N
64 C40 H18 C H sing N N
65 C39 H19 C H sing N N
66 N35 H20 N H sing N N
67 C28 H21 C H sing N N
68 C29 H22 C H sing N N
69 C29 H23 C H sing N N
70 C30 H24 C H sing N N
71 C32 H25 C H sing N N
72 C32 H26 C H sing N N
73 C32 H27 C H sing N N
74 C31 H28 C H sing N N
75 C31 H29 C H sing N N
76 C31 H30 C H sing N N
77 N27 H31 N H sing N N
78 C15 H32 C H sing N N
79 C16 H33 C H sing N N
80 C16 H34 C H sing N N
81 C17 H35 C H sing N N
82 C19 H36 C H sing N N
83 C19 H37 C H sing N N
84 C19 H38 C H sing N N
85 C18 H39 C H sing N N
86 C18 H40 C H sing N N
87 C18 H41 C H sing N N
88 N14 H42 N H sing N N
89 C8 H43 C H sing N N
90 C7 H45 C H sing N N
91 C7 H46 C H sing N N
92 C2 H47 C H sing N N
93 C1 H48 C H sing N N
94 C4 H49 C H sing N N
95 C5 H50 C H sing N N
96 C6 H51 C H sing N N



1G1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1G1 4inr Open in New Window Bound ligand 4 1