Chemical Components in the PDB

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1YE : Summary

Code

1YE

One-letter code

X

Molecule name

(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
OpenEye OEToolkits 1.7.6 2-(5,6-dimethyl-9-oxidanylidene-xanthen-4-yl)ethanoic acid

Formula

C17 H14 O4

Formal charge

0

Molecular weight

282.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
SMILES CACTVS 3.385 Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O

IUPAC InChI

InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

IUPAC InChI key

XGOYIMQSIKSOBS-UHFFFAOYSA-N
1YE

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-02

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned



1YE : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAD O OAD N N N 0 1.128 -3.416 -0.108
2 CAQ C CAQ N N N 0 0.765 -2.256 -0.043
3 CAS C CAS N Y N 0 1.724 -1.13 -0.061
4 CAJ C CAJ N Y N 0 3.057 -1.327 -0.418
5 CAH C CAH N Y N 0 3.923 -0.255 -0.43
6 CAN C CAN N Y N 0 3.468 1.011 -0.09
7 CAA C CAA N N N 0 4.424 2.176 -0.11
8 CAO C CAO N Y N 0 2.153 1.216 0.266
9 CAB C CAB N N N 0 1.679 2.599 0.633
10 CAT C CAT N Y N 0 1.26 0.148 0.289
11 OAL O OAL N N N 0 -0.023 0.349 0.649
12 CAU C CAU N Y N 0 -0.985 -0.562 0.405
13 CAR C CAR N Y N 0 -0.663 -1.884 0.053
14 CAI C CAI N Y N 0 -1.668 -2.817 -0.189
15 CAF C CAF N Y N 0 -2.989 -2.436 -0.087
16 CAG C CAG N Y N 0 -3.312 -1.132 0.256
17 CAP C CAP N Y N 0 -2.325 -0.197 0.489
18 CAK C CAK N N N 0 -2.699 1.215 0.861
19 CAM C CAM N N N 0 -2.719 2.072 -0.378
20 OAE O OAE N N N 0 -3.028 3.375 -0.288
21 OAC O OAC N N N 0 -2.456 1.587 -1.453
22 H1 H H1 N N N 0 3.409 -2.313 -0.683
23 H2 H H2 N N N 0 4.957 -0.4 -0.705
24 H3 H H3 N N N 0 4.416 2.635 -1.098
25 H4 H H4 N N N 0 4.118 2.91 0.635
26 H5 H H5 N N N 0 5.43 1.824 0.119
27 H6 H H6 N N N 0 1.327 3.111 -0.262
28 H7 H H7 N N N 0 0.865 2.525 1.354
29 H8 H H8 N N N 0 2.504 3.16 1.072
30 H9 H H9 N N N 0 -1.415 -3.833 -0.456
31 H10 H H10 N N N 0 -3.774 -3.154 -0.274
32 H11 H H11 N N N 0 -4.35 -0.841 0.332
33 H12 H H12 N N N 0 -3.687 1.22 1.322
34 H13 H H13 N N N 0 -1.968 1.611 1.565
35 H14 H H14 N N N 0 -3.027 3.885 -1.11



1YE : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAG CAF C C doub 1.39 N Y
2 CAG CAP C C sing 1.38 N Y
3 CAK CAM C C sing 1.51 N N
4 CAK CAP C C sing 1.51 N N
5 CAF CAI C C sing 1.38 N Y
6 CAM OAC C O doub 1.21 N N
7 CAM OAE C O sing 1.34 N N
8 CAP CAU C C doub 1.39 N Y
9 CAI CAR C C doub 1.39 N Y
10 CAU CAR C C sing 1.41 N Y
11 CAU OAL C O sing 1.35 N N
12 CAR CAQ C C sing 1.48 N N
13 OAL CAT O C sing 1.35 N N
14 CAQ OAD C O doub 1.22 N N
15 CAQ CAS C C sing 1.48 N N
16 CAT CAS C C doub 1.4 N Y
17 CAT CAO C C sing 1.39 N Y
18 CAB CAO C C sing 1.51 N N
19 CAS CAJ C C sing 1.39 N Y
20 CAO CAN C C doub 1.38 N Y
21 CAJ CAH C C doub 1.38 N Y
22 CAN CAH C C sing 1.39 N Y
23 CAN CAA C C sing 1.51 N N
24 CAJ H1 C H sing 1.08 N N
25 CAH H2 C H sing 1.08 N N
26 CAA H3 C H sing 1.09 N N
27 CAA H4 C H sing 1.09 N N
28 CAA H5 C H sing 1.09 N N
29 CAB H6 C H sing 1.09 N N
30 CAB H7 C H sing 1.09 N N
31 CAB H8 C H sing 1.09 N N
32 CAI H9 C H sing 1.08 N N
33 CAF H10 C H sing 1.08 N N
34 CAG H11 C H sing 1.08 N N
35 CAK H12 C H sing 1.09 N N
36 CAK H13 C H sing 1.09 N N
37 OAE H14 O H sing 0.97 N N



1YE : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
1YE 4lol Open in New Window Bound ligand 2 1
1YE 4qxo Open in New Window Bound ligand 1 1
1YE 4qxp Open in New Window Bound ligand 2 1
1YE 4qxq Open in New Window Bound ligand 2 1
1YE 4qxr Open in New Window Bound ligand 2 1