Chemical Components in the PDB

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GG3 : Summary

Code

GG3

One-letter code

X

Molecule name

{1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID)

Systematic names

ProgramVersionName
ACDLabs 10.04 {1-hydroxy-3-[methyl(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid)
OpenEye OEToolkits 1.5.0 [1-hydroxy-3-(methyl-(4-phenylbutyl)amino)-1-phosphono-propyl]phosphonic acid

Formula

C14 H25 N O7 P2

Formal charge

0

Molecular weight

381.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(O)(P(=O)(O)O)CCN(C)CCCCc1ccccc1
SMILES CACTVS 3.341 CN(CCCCc1ccccc1)CCC(O)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 CN(CCCCc1ccccc1)CCC(O)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@](CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C14H25NO7P2/c1-15(11-6-5-9-13-7-3-2-4-8-13)12-10-14(16,23(17,18)19)24(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)

IUPAC InChI key

VFLFYDXGZMGUAF-UHFFFAOYSA-N
GG3

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



GG3 : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 0.377 -2.005 -0.697
2 C6 C C6 N N N 0 2.412 -2.955 -1.55
3 C7 C C7 N N N 0 -0.252 -0.763 -0.073
4 C8 C C8 N N N 0 -1.75 -0.899 0.275
5 O16 O O16 N N N 0 -1.392 -1.298 2.935
6 P14 P P14 N N N 0 -2.088 -2.033 1.676
7 O17 O O17 N N N 0 -1.622 -3.441 1.446
8 O15 O O15 N N N 0 -3.67 -1.873 1.961
9 P9 P P9 N N N 0 -2.798 -1.008 -1.229
10 O11 O O11 N N N 0 -4.302 -0.999 -0.633
11 O10 O O10 N N N 0 -2.491 -2.172 -2.123
12 O12 O O12 N N N 0 -2.662 0.448 -1.917
13 O13 O O13 N N N 0 -2.147 0.358 0.843
14 N13 N N13 N N N 0 1.789 -1.761 -0.978
15 C21 C C21 N N N 0 1.943 -0.622 -1.883
16 C22 C C22 N N N 0 2.295 -4.168 -0.633
17 C26 C C26 N N N 0 2.984 -3.954 0.718
18 C27 C C27 N N N 0 2.835 -5.185 1.615
19 C28 C C28 N Y N 0 3.481 -4.976 2.961
20 C33 C C33 N Y N 0 4.813 -5.321 3.139
21 C32 C C32 N Y N 0 5.41 -5.127 4.384
22 C31 C C31 N Y N 0 4.67 -4.59 5.437
23 C30 C C30 N Y N 0 3.332 -4.247 5.245
24 C29 C C29 N Y N 0 2.734 -4.441 4.0
25 H21 H 1H2 N N N 0 0.302 -2.86 -0.02
26 H22 H 2H2 N N N 0 -0.122 -2.267 -1.634
27 H61 H 1H6 N N N 0 1.907 -3.155 -2.5
28 H62 H 2H6 N N N 0 3.459 -2.718 -1.764
29 H71 H 1H7 N N N 0 -0.124 0.088 -0.756
30 H72 H 2H7 N N N 0 0.304 -0.487 0.832
31 HO16 H HO16 N N N 0 -1.393 -1.747 3.807
32 HO15 H HO15 N N N 0 -4.086 -2.427 2.656
33 HO11 H HO11 N N N 0 -5.058 -1.094 -1.251
34 HO12 H HO12 N N N 0 -3.12 0.616 -2.767
35 HO13 H HO13 N N N 0 -1.991 1.049 0.177
36 H211 H 1H21 N N N 0 1.827 0.314 -1.332
37 H212 H 2H21 N N N 0 1.188 -0.662 -2.673
38 H213 H 3H21 N N N 0 2.934 -0.638 -2.345
39 H221 H 1H22 N N N 0 2.751 -5.03 -1.136
40 H222 H 2H22 N N N 0 1.238 -4.41 -0.472
41 H261 H 1H26 N N N 0 4.048 -3.738 0.556
42 H262 H 2H26 N N N 0 2.557 -3.078 1.22
43 H32 H H32 N N N 0 6.453 -5.394 4.534
44 H271 H 1H27 N N N 0 1.773 -5.425 1.755
45 H272 H 2H27 N N N 0 3.281 -6.063 1.13
46 H33 H H33 N N N 0 5.397 -5.74 2.324
47 H31 H H31 N N N 0 5.135 -4.439 6.407
48 H30 H H30 N N N 0 2.755 -3.829 6.065
49 H29 H H29 N N N 0 1.691 -4.171 3.859



GG3 : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 N13 C N sing 1.46 N N
2 C2 C7 C C sing 1.53 N N
3 C2 H21 C H sing 1.09 N N
4 C2 H22 C H sing 1.09 N N
5 C6 C22 C C sing 1.53 N N
6 C6 N13 C N sing 1.46 N N
7 C6 H61 C H sing 1.09 N N
8 C6 H62 C H sing 1.09 N N
9 C7 C8 C C sing 1.54 N N
10 C7 H71 C H sing 1.1 N N
11 C7 H72 C H sing 1.1 N N
12 C8 O13 C O sing 1.44 N N
13 C8 P9 C P sing 1.84 N N
14 C8 P14 C P sing 1.83 N N
15 O16 P14 O P sing 1.62 N N
16 O16 HO16 O H sing 0.98 N N
17 P14 O17 P O doub 1.5 N N
18 P14 O15 P O sing 1.62 N N
19 O15 HO15 O H sing 0.98 N N
20 P9 O10 P O doub 1.5 N N
21 P9 O12 P O sing 1.62 N N
22 P9 O11 P O sing 1.62 N N
23 O11 HO11 O H sing 0.98 N N
24 O12 HO12 O H sing 0.98 N N
25 O13 HO13 O H sing 0.97 N N
26 N13 C21 N C sing 1.46 N N
27 C21 H211 C H sing 1.09 N N
28 C21 H212 C H sing 1.09 N N
29 C21 H213 C H sing 1.09 N N
30 C22 C26 C C sing 1.53 N N
31 C22 H221 C H sing 1.1 N N
32 C22 H222 C H sing 1.1 N N
33 C26 C27 C C sing 1.53 N N
34 C26 H261 C H sing 1.1 N N
35 C26 H262 C H sing 1.1 N N
36 C27 C28 C C sing 1.51 N N
37 C27 H271 C H sing 1.1 N N
38 C27 H272 C H sing 1.1 N N
39 C28 C33 C C doub 1.39 N Y
40 C28 C29 C C sing 1.39 N Y
41 C33 C32 C C sing 1.39 N Y
42 C33 H33 C H sing 1.09 N N
43 C32 C31 C C doub 1.39 N Y
44 C32 H32 C H sing 1.09 N N
45 C31 C30 C C sing 1.39 N Y
46 C31 H31 C H sing 1.09 N N
47 C30 C29 C C doub 1.39 N Y
48 C30 H30 C H sing 1.09 N N
49 C29 H29 C H sing 1.09 N N



GG3 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
GG3 2p1c Open in New Window Bound ligand 2 1
GG3 2z7h Open in New Window Bound ligand 2 1