Chemical Components in the PDB

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890 : Summary

Code

890

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H16 N2 O3

Formal charge

0

Molecular weight

296.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(c(c1)N)OC)C2=CC(=O)Oc3c2cccc3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(c(c1)N)OC)C2=CC(=O)Oc3c2cccc3

IUPAC InChI

InChI=1S/C17H16N2O3/c1-19(11-7-8-16(21-2)13(18)9-11)14-10-17(20)22-15-6-4-3-5-12(14)15/h3-10H,18H2,1-2H3

IUPAC InChI key

BSBGOXRTSLNAPO-UHFFFAOYSA-N
890

wwPDB Information

Atom count

38 (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

2018-04-13

Status

Released

Obsoleted

Not Assigned



890 : Atoms of Molecule

Total Number of Atoms: 38
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 5.018 1.685 1.773
2 O02 O O1 N N N 0 4.919 0.523 0.947
3 C03 C C2 N Y N 0 3.691 0.225 0.444
4 C04 C C3 N Y N 0 2.607 1.036 0.736
5 C05 C C4 N Y N 0 1.359 0.737 0.222
6 C06 C C5 N Y N 0 1.188 -0.377 -0.589
7 N07 N N1 N N N 0 -0.076 -0.677 -1.109
8 C08 C C6 N N N 0 -0.233 -1.772 -2.068
9 C09 C C7 N N N 0 -1.174 0.059 -0.717
10 C10 C C8 N N N 0 -1.306 1.387 -1.073
11 C11 C C9 N N N 0 -2.438 2.103 -0.662
12 O12 O O2 N N N 0 -2.545 3.275 -0.981
13 O13 O O3 N N N 0 -3.408 1.535 0.072
14 C14 C C10 N Y N 0 -3.348 0.242 0.456
15 C15 C C11 N Y N 0 -4.366 -0.319 1.216
16 C16 C C12 N Y N 0 -4.29 -1.641 1.601
17 C17 C C13 N Y N 0 -3.203 -2.422 1.238
18 C18 C C14 N Y N 0 -2.182 -1.884 0.485
19 C19 C C15 N Y N 0 -2.247 -0.548 0.088
20 C20 C C16 N Y N 0 2.272 -1.193 -0.885
21 C21 C C17 N Y N 0 3.523 -0.895 -0.37
22 N22 N N2 N N N 0 4.619 -1.712 -0.671
23 H1 H H1 N N N 0 4.713 2.563 1.203
24 H2 H H2 N N N 0 4.367 1.57 2.639
25 H6 H H6 N N N 0 -0.341 -2.714 -1.53
26 H3 H H3 N N N 0 6.048 1.807 2.106
27 H4 H H4 N N N 0 2.738 1.903 1.366
28 H5 H H5 N N N 0 0.516 1.372 0.452
29 H7 H H7 N N N 0 -1.12 -1.598 -2.677
30 H8 H H8 N N N 0 0.646 -1.82 -2.712
31 H9 H H9 N N N 0 -0.541 1.871 -1.663
32 H10 H H10 N N N 0 -5.217 0.28 1.505
33 H11 H H11 N N N 0 -5.084 -2.072 2.192
34 H12 H H12 N N N 0 -3.156 -3.455 1.547
35 H13 H H13 N N N 0 -1.336 -2.494 0.203
36 H14 H H14 N N N 0 2.139 -2.06 -1.516
37 H16 H H16 N N N 0 4.501 -2.491 -1.237
38 H15 H H15 N N N 0 5.495 -1.5 -0.313



890 : Chemical Bonds

Total Number of Bonds: 40
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 C11 O13 C O sing 1.34 N N
3 C11 C10 C C sing 1.4 N N
4 O13 C14 O C sing 1.35 N N
5 C10 C09 C C doub 1.38 N N
6 C14 C15 C C doub 1.39 N Y
7 C14 C19 C C sing 1.4 N Y
8 C15 C16 C C sing 1.38 N Y
9 C09 C19 C C sing 1.47 N N
10 C09 N07 C N sing 1.38 N N
11 C19 C18 C C doub 1.4 N Y
12 C16 C17 C C doub 1.39 N Y
13 C08 N07 C N sing 1.46 N N
14 N07 C06 N C sing 1.4 N N
15 C18 C17 C C sing 1.38 N Y
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 1.38 N Y
20 C20 C21 C C doub 1.39 N Y
21 C03 C21 C C sing 1.39 N Y
22 C03 O02 C O sing 1.36 N N
23 C21 N22 C N sing 1.4 N N
24 C01 O02 C O sing 1.43 N N
25 C01 H1 C H sing 1.09 N N
26 C01 H2 C H sing 1.09 N N
27 C01 H3 C H sing 1.09 N N
28 C04 H4 C H sing 1.08 N N
29 C05 H5 C H sing 1.08 N N
30 C08 H6 C H sing 1.09 N N
31 C08 H7 C H sing 1.09 N N
32 C08 H8 C H sing 1.09 N N
33 C10 H9 C H sing 1.08 N N
34 C15 H10 C H sing 1.08 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 N22 H15 N H sing 0.97 N N
40 N22 H16 N H sing 0.97 N N



890 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
890 5xkg Open in New Window Bound ligand 2 1