Chemical Components in the PDB

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89C : Summary

Code

89C

One-letter code

X

Molecule name

4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one

Formula

C17 H15 N O4

Formal charge

0

Molecular weight

297.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3

IUPAC InChI

InChI=1S/C17H15NO4/c1-18(11-7-8-16(21-2)14(19)9-11)13-10-17(20)22-15-6-4-3-5-12(13)15/h3-10,19H,1-2H3

IUPAC InChI key

RYPRBMJTFFTZNM-UHFFFAOYSA-N
89C

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-18

Last modified at

2018-06-15

Status

Released

Obsoleted

Not Assigned



89C : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C21 C C1 N Y N 0 -3.513 -0.877 0.379
2 C10 C C2 N N N 0 1.322 1.394 1.067
3 C11 C C3 N N N 0 2.456 2.104 0.652
4 C15 C C4 N Y N 0 4.374 -0.332 -1.219
5 C14 C C5 N Y N 0 3.36 0.235 -0.457
6 C01 C C6 N N N 0 -5.002 1.691 -1.779
7 O02 O O1 N N N 0 -4.905 0.533 -0.947
8 C03 C C7 N Y N 0 -3.678 0.237 -0.439
9 C04 C C8 N Y N 0 -2.592 1.045 -0.737
10 C05 C C9 N Y N 0 -1.345 0.746 -0.222
11 C06 C C10 N Y N 0 -1.177 -0.365 0.594
12 N07 N N1 N N N 0 0.087 -0.666 1.115
13 C08 C C11 N N N 0 0.24 -1.757 2.08
14 C09 C C12 N N N 0 1.186 0.064 0.719
15 O12 O O2 N N N 0 2.567 3.277 0.964
16 O13 O O3 N N N 0 3.424 1.53 -0.08
17 C16 C C13 N Y N 0 4.288 -1.653 -1.605
18 C17 C C14 N Y N 0 3.207 -2.433 -1.224
19 C18 C C15 N Y N 0 2.185 -1.887 -0.477
20 C19 C C16 N Y N 0 2.255 -0.549 -0.088
21 C20 C C17 N Y N 0 -2.264 -1.173 0.899
22 O22 O O4 N N N 0 -4.578 -1.67 0.672
23 H1 H H1 N N N 0 0.562 1.882 1.659
24 H2 H H2 N N N 0 5.228 0.262 -1.508
25 H3 H H3 N N N 0 -4.348 1.572 -2.643
26 H4 H H4 N N N 0 -6.031 1.811 -2.115
27 H5 H H5 N N N 0 -4.699 2.571 -1.212
28 H6 H H6 N N N 0 -2.721 1.909 -1.371
29 H7 H H7 N N N 0 -0.499 1.375 -0.458
30 H8 H H8 N N N 0 0.345 -2.702 1.547
31 H9 H H9 N N N 0 1.128 -1.582 2.688
32 H10 H H10 N N N 0 -0.638 -1.798 2.724
33 H11 H H11 N N N 0 5.079 -2.089 -2.197
34 H12 H H12 N N N 0 3.153 -3.466 -1.534
35 H13 H H13 N N N 0 1.336 -2.491 -0.195
36 H14 H H14 N N N 0 -2.134 -2.038 1.533
37 H15 H H15 N N N 0 -4.712 -2.395 0.046



89C : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O12 C11 O C doub 1.22 N N
2 O13 C11 O C sing 1.34 N N
3 O13 C14 O C sing 1.35 N N
4 C11 C10 C C sing 1.4 N N
5 C15 C14 C C doub 1.39 N Y
6 C15 C16 C C sing 1.38 N Y
7 C14 C19 C C sing 1.4 N Y
8 C10 C09 C C doub 1.38 N N
9 C16 C17 C C doub 1.39 N Y
10 C19 C09 C C sing 1.47 N N
11 C19 C18 C C doub 1.4 N Y
12 C09 N07 C N sing 1.38 N N
13 C17 C18 C C sing 1.38 N Y
14 N07 C08 N C sing 1.46 N N
15 N07 C06 N C sing 1.4 N N
16 C05 C06 C C doub 1.39 N Y
17 C05 C04 C C sing 1.38 N Y
18 C06 C20 C C sing 1.39 N Y
19 C04 C03 C C doub 1.39 N Y
20 C20 C21 C C doub 1.38 N Y
21 C03 C21 C C sing 1.39 N Y
22 C03 O02 C O sing 1.36 N N
23 C21 O22 C O sing 1.36 N N
24 O02 C01 O C sing 1.43 N N
25 C10 H1 C H sing 1.08 N N
26 C15 H2 C H sing 1.08 N N
27 C01 H3 C H sing 1.09 N N
28 C01 H4 C H sing 1.09 N N
29 C01 H5 C H sing 1.09 N N
30 C04 H6 C H sing 1.08 N N
31 C05 H7 C H sing 1.08 N N
32 C08 H8 C H sing 1.09 N N
33 C08 H9 C H sing 1.09 N N
34 C08 H10 C H sing 1.09 N N
35 C16 H11 C H sing 1.08 N N
36 C17 H12 C H sing 1.08 N N
37 C18 H13 C H sing 1.08 N N
38 C20 H14 C H sing 1.08 N N
39 O22 H15 O H sing 0.97 N N



89C : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
89C 5xkh Open in New Window Bound ligand 2 1