Chemical Components in the PDB

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B29 : Summary

Code

B29

One-letter code

X

Molecule name

[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.5.0 [2-(3-dibenzofuran-4-ylphenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid

Formula

C20 H18 O8 P2

Formal charge

0

Molecular weight

448.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(O)(P(=O)(O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4
SMILES CACTVS 3.341 OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)

IUPAC InChI key

BYVXAUZOTGITQZ-UHFFFAOYSA-N
B29

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-30

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



B29 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAY C CAY N Y N 0 4.673 0.301 0.182
2 CAP C CAP N Y N 0 5.366 -0.438 1.159
3 CAI C CAI N Y N 0 6.734 -0.197 1.344
4 CAH C CAH N Y N 0 7.406 0.758 0.577
5 CAO C CAO N Y N 0 6.739 1.505 -0.398
6 CAX C CAX N Y N 0 5.379 1.243 -0.559
7 OAT O OAT N Y N 0 4.556 1.86 -1.452
8 CBA C CBA N Y N 0 3.315 1.321 -1.293
9 CAZ C CAZ N Y N 0 3.33 0.352 -0.295
10 CAQ C CAQ N Y N 0 2.129 -0.315 0.008
11 CAK C CAK N Y N 0 0.971 0.022 -0.706
12 CAN C CAN N Y N 0 0.999 1.002 -1.701
13 CAW C CAW N Y N 0 2.18 1.678 -2.019
14 CAV C CAV N Y N 0 2.236 2.692 -3.042
15 CAR C CAR N Y N 0 2.001 4.031 -2.719
16 CAM C CAM N Y N 0 2.526 2.341 -4.364
17 CAJ C CAJ N Y N 0 2.58 3.321 -5.354
18 CAL C CAL N Y N 0 2.344 4.657 -5.027
19 CAU C CAU N Y N 0 2.055 5.012 -3.71
20 CAS C CAS N N N 0 1.804 6.44 -3.361
21 CBB C CBB N N N 0 3.033 7.302 -2.946
22 PBC P PBC N N N 0 3.981 6.582 -1.562
23 OAD O OAD N N N 0 4.555 5.219 -1.815
24 OAE O OAE N N N 0 2.954 6.678 -0.318
25 OAA O OAA N N N 0 5.08 7.716 -1.217
26 PBD P PBD N N N 0 2.492 9.071 -2.907
27 OAF O OAF N N N 0 1.983 9.599 -4.216
28 OAG O OAG N N N 0 1.427 9.097 -1.692
29 OAB O OAB N N N 0 3.768 9.858 -2.303
30 OAC O OAC N N N 0 3.973 7.331 -4.02
31 HAP H HAP N N N 0 4.858 -1.184 1.763
32 HAI H HAI N N N 0 7.279 -0.762 2.096
33 HAH H HAH N N N 0 8.468 0.924 0.741
34 HAO H HAO N N N 0 7.254 2.247 -0.997
35 HAQ H HAQ N N N 0 2.091 -1.079 0.779
36 HAK H HAK N N N 0 0.038 -0.487 -0.48
37 HAN H HAN N N N 0 0.077 1.234 -2.231
38 HAR H HAR N N N 0 1.775 4.315 -1.693
39 HAM H HAM N N N 0 2.712 1.304 -4.634
40 HAJ H HAJ N N N 0 2.804 3.045 -6.38
41 HAL H HAL N N N 0 2.387 5.414 -5.806
42 HAS1 H 1HAS N N N 0 1.065 6.496 -2.544
43 HAS2 H 2HAS N N N 0 1.308 6.922 -4.221
44 HOAE H HOAE N N N 0 3.227 6.315 0.552
45 HOAA H HOAA N N N 0 5.737 7.541 -0.51
46 HOAG H HOAG N N N 0 0.957 9.934 -1.49
47 HOAB H HOAB N N N 0 3.726 10.834 -2.215
48 HOAC H HOAC N N N 0 4.385 6.453 -4.084



B29 : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAY CAX C C doub 1.39 N Y
2 CAY CAP C C sing 1.41 N Y
3 CAY CAZ C C sing 1.43 N Y
4 CAP CAI C C doub 1.4 N Y
5 CAP HAP C H sing 1.09 N N
6 CAI CAH C C sing 1.4 N Y
7 CAI HAI C H sing 1.09 N N
8 CAH CAO C C doub 1.4 N Y
9 CAH HAH C H sing 1.09 N N
10 CAO CAX C C sing 1.39 N Y
11 CAO HAO C H sing 1.08 N N
12 CAX OAT C O sing 1.36 N Y
13 OAT CBA O C sing 1.36 N Y
14 CBA CAZ C C doub 1.39 N Y
15 CBA CAW C C sing 1.39 N Y
16 CAZ CAQ C C sing 1.41 N Y
17 CAQ CAK C C doub 1.4 N Y
18 CAQ HAQ C H sing 1.09 N N
19 CAK CAN C C sing 1.4 N Y
20 CAK HAK C H sing 1.09 N N
21 CAN CAW C C doub 1.4 N Y
22 CAN HAN C H sing 1.09 N N
23 CAW CAV C C sing 1.44 N Y
24 CAV CAM C C doub 1.4 N Y
25 CAV CAR C C sing 1.4 N Y
26 CAR CAU C C doub 1.4 N Y
27 CAR HAR C H sing 1.09 N N
28 CAM CAJ C C sing 1.39 N Y
29 CAM HAM C H sing 1.09 N N
30 CAJ CAL C C doub 1.4 N Y
31 CAJ HAJ C H sing 1.09 N N
32 CAL CAU C C sing 1.39 N Y
33 CAL HAL C H sing 1.09 N N
34 CAU CAS C C sing 1.49 N N
35 CAS CBB C C sing 1.56 N N
36 CAS HAS1 C H sing 1.1 N N
37 CAS HAS2 C H sing 1.1 N N
38 CBB PBC C P sing 1.83 N N
39 CBB PBD C P sing 1.85 N N
40 CBB OAC C O sing 1.43 N N
41 PBC OAD P O doub 1.5 N N
42 PBC OAA P O sing 1.62 N N
43 PBC OAE P O sing 1.62 N N
44 OAE HOAE O H sing 0.98 N N
45 OAA HOAA O H sing 0.98 N N
46 PBD OAF P O doub 1.5 N N
47 PBD OAG P O sing 1.62 N N
48 PBD OAB P O sing 1.62 N N
49 OAG HOAG O H sing 0.98 N N
50 OAB HOAB O H sing 0.98 N N
51 OAC HOAC O H sing 0.97 N N



B29 : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
B29 2e93 Open in New Window Bound ligand 4 1
B29 2e98 Open in New Window Bound ligand 7 1
B29 3wqm Open in New Window Bound ligand 2 1
B29 4w4s Open in New Window Bound ligand 1 1
B29 5zlf Open in New Window Bound ligand 1 1