Chemical Components in the PDB

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QZX : Summary

Code

QZX

One-letter code

X

Molecule name

(1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},6~{S},7~{R})-3-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

Formula

C17 H15 F N4 O2

Formal charge

0

Molecular weight

326.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1C2CCN(CC12)c1ncnc2[NH]c3cc(F)ccc3c12
SMILES CACTVS 3.385 OC(=O)[CH]1[CH]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4)C5C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4[nH]c5cc(F)ccc5c34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@H]5[C@@H](C4)[C@@H]5C(=O)O

IUPAC InChI

InChI=1S/C17H15FN4O2/c18-8-1-2-10-12(5-8)21-15-14(10)16(20-7-19-15)22-4-3-9-11(6-22)13(9)17(23)24/h1-2,5,7,9,11,13H,3-4,6H2,(H,23,24)(H,19,20,21)/t9-,11+,13+/m0/s1

IUPAC InChI key

FZCZCOHJHKTFMC-UFGOTCBOSA-N
QZX

wwPDB Information

Atom count

39 (24 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



QZX : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 4.945 0.998 -0.702
2 C2 C C2 R N N 0 3.536 0.606 -0.339
3 C3 C C3 S N N 0 3.088 0.831 1.113
4 O1 O O1 N N N 0 5.386 0.828 -1.958
5 O2 O O2 N N N 0 5.676 1.469 0.137
6 C10 C C4 N Y N 0 -4.244 1.154 -0.307
7 C11 C C5 N Y N 0 -3.711 2.42 -0.161
8 C12 C C6 N Y N 0 -2.347 2.593 0.029
9 C13 C C7 N Y N 0 -1.509 1.499 0.074
10 C14 C C8 N Y N 0 -2.5 -2.033 -0.255
11 C15 C C9 N Y N 0 -0.986 -3.766 -0.153
12 C16 C C10 N N N 0 2.182 -1.53 0.396
13 C17 C C11 R N N 0 3.354 -0.58 0.601
14 C4 C C12 N N N 0 1.645 1.302 1.305
15 C5 C C13 N N N 0 0.72 0.09 1.424
16 C6 C C14 N Y N 0 -0.143 -1.632 0.07
17 C7 C C15 N Y N 0 -1.442 -1.129 -0.07
18 C8 C C16 N Y N 0 -2.033 0.218 -0.073
19 C9 C C17 N Y N 0 -3.414 0.04 -0.26
20 F1 F F1 N N N 0 -4.524 3.498 -0.203
21 N1 N N1 N N N 0 0.93 -0.778 0.254
22 N2 N N2 N Y N 0 -3.667 -1.318 -0.366
23 N3 N N3 N Y N 0 -2.222 -3.336 -0.289
24 N4 N N4 N Y N 0 0.036 -2.95 0.022
25 H1 H H1 N N N 0 2.791 0.747 -1.123
26 H2 H H2 N N N 0 3.817 1.257 1.803
27 H15 H H3 N N N 0 6.297 1.094 -2.143
28 H7 H H4 N N N 0 -5.306 1.03 -0.454
29 H8 H H5 N N N 0 -1.941 3.587 0.142
30 H9 H H6 N N N 0 -0.448 1.636 0.222
31 H11 H H7 N N N 0 -0.8 -4.829 -0.186
32 H12 H H8 N N N 0 2.351 -2.121 -0.505
33 H13 H H9 N N N 0 2.104 -2.196 1.255
34 H14 H H10 N N N 0 4.267 -1.057 0.956
35 H3 H H11 N N N 0 1.577 1.902 2.213
36 H4 H H12 N N N 0 1.344 1.906 0.449
37 H5 H H13 N N N 0 0.954 -0.461 2.335
38 H6 H H14 N N N 0 -0.318 0.423 1.451
39 H10 H H15 N N N 0 -4.545 -1.708 -0.5



QZX : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.34 N N
2 C1 C2 C C sing 1.51 N N
3 C2 C3 C C sing 1.54 N N
4 C3 C4 C C sing 1.53 N N
5 C4 C5 C C sing 1.53 N N
6 C5 N1 C N sing 1.47 N N
7 N1 C6 N C sing 1.38 N N
8 C6 C7 C C doub 1.4 N Y
9 C7 C8 C C sing 1.47 N Y
10 C8 C9 C C sing 1.4 N Y
11 C9 C10 C C doub 1.39 N Y
12 C10 C11 C C sing 1.38 N Y
13 C11 C12 C C doub 1.39 N Y
14 C12 C13 C C sing 1.38 N Y
15 C11 F1 C F sing 1.35 N N
16 C9 N2 C N sing 1.39 N Y
17 N2 C14 N C sing 1.37 N Y
18 C14 N3 C N doub 1.33 N Y
19 N3 C15 N C sing 1.32 N Y
20 C15 N4 C N doub 1.32 N Y
21 N1 C16 N C sing 1.47 N N
22 C16 C17 C C sing 1.52 N N
23 C1 O2 C O doub 1.21 N N
24 C2 C17 C C sing 1.52 N N
25 C3 C17 C C sing 1.52 N N
26 C6 N4 C N sing 1.33 N Y
27 C7 C14 C C sing 1.4 N Y
28 C8 C13 C C doub 1.39 N Y
29 C2 H1 C H sing 1.09 N N
30 C3 H2 C H sing 1.09 N N
31 O1 H15 O H sing 0.97 N N
32 C10 H7 C H sing 1.08 N N
33 C12 H8 C H sing 1.08 N N
34 C13 H9 C H sing 1.08 N N
35 C15 H11 C H sing 1.08 N N
36 C16 H12 C H sing 1.09 N N
37 C16 H13 C H sing 1.09 N N
38 C17 H14 C H sing 1.09 N N
39 C4 H3 C H sing 1.09 N N
40 C4 H4 C H sing 1.09 N N
41 C5 H5 C H sing 1.09 N N
42 C5 H6 C H sing 1.09 N N
43 N2 H10 N H sing 0.97 N N



QZX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QZX 5sr7 Open in New Window Bound ligand 1 1