Chemical Components in the PDB

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91L : Summary

Code

91L

One-letter code

X

Molecule name

1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
OpenEye OEToolkits 2.0.6 1-azanyl-4-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid

Formula

C15 H9 N O5

Formal charge

0

Molecular weight

283.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O
SMILES CACTVS 3.385 Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O
Canonical SMILES CACTVS 3.385 Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O

IUPAC InChI

InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21)

IUPAC InChI key

MQFPVUCMBCTZAD-UHFFFAOYSA-N
91L

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-30

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned



91L : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 2.607 -0.038 0.075
2 C02 C C2 N N N 0 4.0 0.443 0.159
3 C05 C C3 N Y N 0 1.55 0.886 -0.046
4 C07 C C4 N Y N 0 0.233 0.423 -0.13
5 C08 C C5 N N N 0 -0.886 1.373 -0.255
6 C10 C C6 N Y N 0 -2.269 0.895 -0.036
7 C11 C C7 N Y N 0 -3.312 1.799 0.138
8 C12 C C8 N Y N 0 -4.599 1.333 0.342
9 C13 C C9 N Y N 0 -4.857 -0.026 0.374
10 C14 C C10 N Y N 0 -3.83 -0.939 0.204
11 C15 C C11 N Y N 0 -2.531 -0.487 -0.002
12 C16 C C12 N N N 0 -1.42 -1.446 -0.183
13 C18 C C13 N Y N 0 -0.027 -0.962 -0.093
14 C19 C C14 N Y N 0 1.03 -1.866 0.028
15 C21 C C15 N Y N 0 2.339 -1.403 0.112
16 N06 N N1 N N N 0 1.814 2.241 -0.082
17 O03 O O1 N N N 0 5.018 -0.44 0.151
18 O04 O O2 N N N 0 4.228 1.633 0.234
19 O09 O O3 N N N 0 -0.676 2.538 -0.535
20 O17 O O4 N N N 0 -1.65 -2.619 -0.404
21 O20 O O5 N N N 0 0.779 -3.199 0.064
22 H1 H H1 N N N 0 -3.117 2.861 0.115
23 H2 H H2 N N N 0 -5.408 2.035 0.477
24 H3 H H3 N N N 0 -5.865 -0.377 0.533
25 H4 H H4 N N N 0 -4.038 -1.998 0.229
26 H5 H H5 N N N 0 3.153 -2.107 0.201
27 H6 H H6 N N N 0 1.164 2.871 0.267
28 H7 H H7 N N N 0 2.648 2.563 -0.457
29 H8 H H8 N N N 0 5.913 -0.078 0.208
30 H9 H H9 N N N 0 0.776 -3.622 -0.806



91L : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C11 C C sing 1.38 N Y
2 C12 C13 C C doub 1.38 N Y
3 C11 C10 C C doub 1.39 N Y
4 O09 C08 O C doub 1.22 N N
5 C13 C14 C C sing 1.38 N Y
6 C10 C08 C C sing 1.48 N N
7 C10 C15 C C sing 1.41 N Y
8 N06 C05 N C sing 1.38 N N
9 C08 C07 C C sing 1.47 N N
10 C14 C15 C C doub 1.39 N Y
11 C05 C07 C C sing 1.4 N Y
12 C05 C01 C C doub 1.41 N Y
13 C15 C16 C C sing 1.48 N N
14 C07 C18 C C doub 1.41 N Y
15 O04 C02 O C doub 1.21 N N
16 C02 C01 C C sing 1.48 N N
17 C02 O03 C O sing 1.35 N N
18 C01 C21 C C sing 1.39 N Y
19 C18 C16 C C sing 1.48 N N
20 C18 C19 C C sing 1.4 N Y
21 C16 O17 C O doub 1.22 N N
22 C21 C19 C C doub 1.39 N Y
23 C19 O20 C O sing 1.36 N N
24 C11 H1 C H sing 1.08 N N
25 C12 H2 C H sing 1.08 N N
26 C13 H3 C H sing 1.08 N N
27 C14 H4 C H sing 1.08 N N
28 C21 H5 C H sing 1.08 N N
29 N06 H6 N H sing 0.97 N N
30 N06 H7 N H sing 0.97 N N
31 O03 H8 O H sing 0.97 N N
32 O20 H9 O H sing 0.97 N N



91L : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
91L 5yv8 Open in New Window Bound ligand 1 1