Chemical Components in the PDB

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QOR : Summary

Code

QOR

One-letter code

X

Molecule name

(1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{R})-1-[[5-(oxan-4-ylamino)pyrazin-2-yl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C20 H22 N4 O5

Formal charge

0

Molecular weight

398.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc(NC4CCOCC4)cn3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc(NC4CCOCC4)cn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O

IUPAC InChI

InChI=1S/C20H22N4O5/c25-16-3-1-2-12-13(16)8-14(20(27)28)18(12)24-19(26)15-9-22-17(10-21-15)23-11-4-6-29-7-5-11/h1-3,9-11,14,18,25H,4-8H2,(H,22,23)(H,24,26)(H,27,28)/t14-,18+/m1/s1

IUPAC InChI key

QXKJWZYTSHGWOC-KDOFPFPSSA-N
QOR

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



QOR : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C18 C C1 N Y N 0 3.13 -1.166 -0.665
2 C17 C C2 N Y N 0 2.376 -0.181 -0.021
3 C15 C C3 N Y N 0 0.501 -0.906 -1.123
4 C14 C C4 N N N 0 -0.949 -0.791 -1.39
5 C12 C C5 R N N 0 -3.109 0.281 -1.042
6 C11 C C6 N Y N 0 -3.89 -0.612 -0.101
7 C10 C C7 N Y N 0 -4.103 -1.98 -0.132
8 C20 C C8 N N N 0 5.13 -0.363 0.535
9 C02 C C9 N N N 0 -2.471 2.704 -0.873
10 C03 C C10 R N N 0 -3.599 1.713 -0.741
11 C04 C C11 N N N 0 -4.063 1.602 0.727
12 C05 C C12 N Y N 0 -4.438 0.148 0.915
13 C06 C C13 N Y N 0 -5.2 -0.466 1.901
14 C08 C C14 N Y N 0 -5.412 -1.835 1.866
15 C09 C C15 N Y N 0 -4.863 -2.59 0.848
16 C21 C C16 N N N 0 5.533 0.924 -0.192
17 C22 C C17 N N N 0 6.276 1.841 0.784
18 C24 C C18 N N N 0 7.095 -0.032 2.038
19 C27 C C20 N Y N 0 1.25 -1.896 -1.757
20 C25 C C19 N N N 0 6.386 -1.024 1.113
21 N26 N N4 N Y N 0 2.544 -1.999 -1.518
22 N13 N N1 N N N 0 -1.673 0.166 -0.777
23 N16 N N2 N Y N 0 1.088 -0.074 -0.264
24 N19 N N3 N N N 0 4.485 -1.278 -0.41
25 O01 O O1 N N N 0 -1.837 3.03 0.102
26 O07 O O2 N N N 0 -5.74 0.278 2.902
27 O23 O O3 N N N 0 7.414 1.154 1.308
28 O28 O O4 N N N 0 -1.487 -1.559 -2.164
29 O29 O O5 N N N 0 -2.172 3.224 -2.074
30 H171 H H1 N N N 0 2.851 0.494 0.676
31 H121 H H2 N N N 0 -3.324 0.018 -2.078
32 H101 H H3 N N N 0 -3.675 -2.572 -0.927
33 H201 H H4 N N N 0 4.438 -0.126 1.343
34 H031 H H5 N N N 0 -4.429 1.984 -1.393
35 H041 H H6 N N N 0 -3.251 1.874 1.402
36 H042 H H7 N N N 0 -4.928 2.242 0.9
37 H081 H H8 N N N 0 -6.004 -2.312 2.633
38 H091 H H9 N N N 0 -5.026 -3.657 0.818
39 H211 H H10 N N N 0 6.185 0.68 -1.03
40 H212 H H11 N N N 0 4.64 1.429 -0.559
41 H221 H H12 N N N 0 6.602 2.74 0.262
42 H222 H H13 N N N 0 5.61 2.117 1.602
43 H241 H H14 N N N 0 6.44 0.22 2.872
44 H242 H H15 N N N 0 8.012 -0.482 2.419
45 H252 H H16 N N N 0 6.102 -1.911 1.679
46 H251 H H17 N N N 0 7.055 -1.307 0.3
47 H271 H H18 N N N 0 0.772 -2.579 -2.444
48 H131 H H19 N N N 0 -1.243 0.779 -0.161
49 H191 H H20 N N N 0 5.009 -1.962 -0.857
50 H071 H H21 N N N 0 -6.624 0.619 2.707
51 H1 H H22 N N N 0 -1.441 3.856 -2.109



QOR : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C02 O01 C O doub 1.21 N N
2 C04 C03 C C sing 1.54 N N
3 C05 C04 C C sing 1.51 N N
4 C06 C05 C C doub 1.39 N Y
5 O07 C06 O C sing 1.36 N N
6 C08 C06 C C sing 1.39 N Y
7 C09 C08 C C doub 1.38 N Y
8 C10 C09 C C sing 1.38 N Y
9 C11 C10 C C doub 1.38 N Y
10 C12 C11 C C sing 1.51 N N
11 N13 C12 N C sing 1.46 N N
12 C14 N13 C N sing 1.35 N N
13 N16 C15 N C doub 1.33 N Y
14 C17 N16 C N sing 1.32 N Y
15 C18 C17 C C doub 1.4 N Y
16 C20 N19 C N sing 1.47 N N
17 C21 C20 C C sing 1.53 N N
18 C22 C21 C C sing 1.53 N N
19 O23 C22 O C sing 1.43 N N
20 C24 O23 C O sing 1.43 N N
21 C25 C24 C C sing 1.53 N N
22 N19 C18 N C sing 1.38 N N
23 N26 C18 N C sing 1.33 N Y
24 C27 N26 C N doub 1.32 N Y
25 C15 C14 C C sing 1.48 N N
26 O28 C14 O C doub 1.22 N N
27 C03 C02 C C sing 1.51 N N
28 O29 C02 O C sing 1.34 N N
29 C03 C12 C C sing 1.54 N N
30 C05 C11 C C sing 1.38 N Y
31 C15 C27 C C sing 1.39 N Y
32 C20 C25 C C sing 1.53 N N
33 C17 H171 C H sing 1.08 N N
34 C12 H121 C H sing 1.09 N N
35 C10 H101 C H sing 1.08 N N
36 C20 H201 C H sing 1.09 N N
37 C03 H031 C H sing 1.09 N N
38 C04 H041 C H sing 1.09 N N
39 C04 H042 C H sing 1.09 N N
40 C08 H081 C H sing 1.08 N N
41 C09 H091 C H sing 1.08 N N
42 C21 H211 C H sing 1.09 N N
43 C21 H212 C H sing 1.09 N N
44 C22 H221 C H sing 1.09 N N
45 C22 H222 C H sing 1.09 N N
46 C24 H241 C H sing 1.09 N N
47 C24 H242 C H sing 1.09 N N
48 C25 H252 C H sing 1.09 N N
49 C25 H251 C H sing 1.09 N N
50 C27 H271 C H sing 1.08 N N
51 N13 H131 N H sing 0.97 N N
52 N19 H191 N H sing 0.97 N N
53 O07 H071 O H sing 0.97 N N
54 O29 H1 O H sing 0.97 N N



QOR : Used in PDB Entries

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