Chemical Components in the PDB

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FP7 : Summary

Code

FP7

One-letter code

X

Molecule name

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
OpenEye OEToolkits 2.0.6 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-[(1~{R})-1-oxidanylethyl]phenyl]methyl]pyridin-2-one

Formula

C19 H20 N2 O3

Formal charge

0

Molecular weight

324.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(CN2C=C(c1c(C)noc1C)C=CC2=O)ccc3C(C)O
SMILES CACTVS 3.385 C[CH](O)c1ccc(CN2C=C(C=CC2=O)c3c(C)onc3C)cc1
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccc(cc3)C(C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)c1ccc(CN2C=C(C=CC2=O)c3c(C)onc3C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccc(cc3)[C@@H](C)O

IUPAC InChI

InChI=1S/C19H20N2O3/c1-12-19(14(3)24-20-12)17-8-9-18(23)21(11-17)10-15-4-6-16(7-5-15)13(2)22/h4-9,11,13,22H,10H2,1-3H3/t13-/m1/s1

IUPAC InChI key

GYFSAKAXGZYFTD-CYBMUJFWSA-N
FP7

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-11

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



FP7 : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 3.945 -0.573 0.146
2 C2 C C2 N Y N 0 2.871 -1.379 -0.185
3 C3 C C3 N Y N 0 1.873 -0.895 -1.01
4 C4 C C4 N Y N 0 1.948 0.394 -1.504
5 C5 C C5 N Y N 0 3.021 1.199 -1.173
6 C6 C C6 N N N 0 0.703 -1.774 -1.371
7 C7 C C7 N N N 0 -1.308 -0.64 -0.582
8 C12 C C8 N Y N 0 -3.336 0.594 0.1
9 O O O1 N N N 0 0.46 -3.236 0.868
10 C11 C C9 N N N 0 -0.398 -2.382 0.708
11 N N N1 N N N 0 -0.365 -1.596 -0.384
12 C C C10 N Y N 0 4.017 0.718 -0.343
13 C17 C C11 R N N 0 5.187 1.596 0.018
14 O2 O O2 N N N 0 6.385 0.818 0.015
15 C18 C C12 N N N 0 4.968 2.19 1.411
16 C10 C C13 N N N 0 -1.416 -2.224 1.665
17 C9 C C14 N N N 0 -2.371 -1.272 1.474
18 C8 C C15 N N N 0 -2.311 -0.458 0.324
19 C15 C C16 N Y N 0 -4.577 0.48 -0.586
20 C16 C C17 N N N 0 -5.134 -0.754 -1.248
21 N1 N N2 N Y N 0 -5.135 1.653 -0.529
22 O1 O O3 N Y N 0 -4.451 2.45 0.07
23 C13 C C18 N Y N 0 -3.312 1.896 0.51
24 C14 C C19 N N N 0 -2.218 2.578 1.291
25 H1 H H1 N N N 0 4.725 -0.951 0.79
26 H2 H H2 N N N 0 2.813 -2.386 0.2
27 H3 H H3 N N N 0 1.168 0.771 -2.148
28 H4 H H4 N N N 0 3.08 2.206 -1.559
29 H5 H H5 N N N 0 0.333 -1.499 -2.359
30 H6 H H6 N N N 0 1.02 -2.816 -1.379
31 H7 H H7 N N N 0 -1.262 -0.017 -1.463
32 H8 H H8 N N N 0 5.275 2.402 -0.711
33 H9 H H9 N N N 0 7.181 1.32 0.239
34 H10 H H10 N N N 0 5.815 2.825 1.672
35 H11 H H11 N N N 0 4.054 2.784 1.413
36 H12 H H12 N N N 0 4.88 1.385 2.14
37 H13 H H13 N N N 0 -1.442 -2.855 2.541
38 H14 H H14 N N N 0 -3.161 -1.138 2.199
39 H15 H H15 N N N 0 -5.731 -1.315 -0.528
40 H16 H H16 N N N 0 -5.761 -0.463 -2.091
41 H17 H H17 N N N 0 -4.313 -1.377 -1.604
42 H20 H H20 N N N 0 -1.285 2.528 0.73
43 H18 H H18 N N N 0 -2.487 3.621 1.457
44 H19 H H19 N N N 0 -2.092 2.078 2.251



FP7 : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C17 O C sing 1.43 N N
2 C5 C4 C C doub 1.38 N Y
3 C5 C C C sing 1.38 N Y
4 C17 C C C sing 1.51 N N
5 C17 C18 C C sing 1.53 N N
6 C4 C3 C C sing 1.38 N Y
7 C C1 C C doub 1.38 N Y
8 C3 C6 C C sing 1.51 N N
9 C3 C2 C C doub 1.38 N Y
10 C1 C2 C C sing 1.38 N Y
11 C6 N C N sing 1.47 N N
12 N C7 N C sing 1.36 N N
13 N C11 N C sing 1.35 N N
14 C7 C8 C C doub 1.36 N N
15 C14 C13 C C sing 1.51 N N
16 O C11 O C doub 1.22 N N
17 C11 C10 C C sing 1.41 N N
18 C13 O1 C O sing 1.34 N Y
19 C13 C12 C C doub 1.37 N Y
20 C8 C12 C C sing 1.49 N N
21 C8 C9 C C sing 1.41 N N
22 O1 N1 O N sing 1.21 N Y
23 C12 C15 C C sing 1.42 N Y
24 C10 C9 C C doub 1.36 N N
25 N1 C15 N C doub 1.3 N Y
26 C15 C16 C C sing 1.51 N N
27 C1 H1 C H sing 1.08 N N
28 C2 H2 C H sing 1.08 N N
29 C4 H3 C H sing 1.08 N N
30 C5 H4 C H sing 1.08 N N
31 C6 H5 C H sing 1.09 N N
32 C6 H6 C H sing 1.09 N N
33 C7 H7 C H sing 1.08 N N
34 C17 H8 C H sing 1.09 N N
35 O2 H9 O H sing 0.97 N N
36 C18 H10 C H sing 1.09 N N
37 C18 H11 C H sing 1.09 N N
38 C18 H12 C H sing 1.09 N N
39 C10 H13 C H sing 1.08 N N
40 C9 H14 C H sing 1.08 N N
41 C16 H15 C H sing 1.09 N N
42 C16 H16 C H sing 1.09 N N
43 C16 H17 C H sing 1.09 N N
44 C14 H18 C H sing 1.09 N N
45 C14 H19 C H sing 1.09 N N
46 C14 H20 C H sing 1.09 N N



FP7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FP7 6czu Open in New Window Bound ligand 1 1