Chemical Components in the PDB

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ZNM : Summary

Code

ZNM

One-letter code

X

Molecule name

3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
OpenEye OEToolkits 2.0.7 3-[(1~{R},3~{R})-1-[2,6-bis(fluoranyl)-4-[[1-(3-fluoranylpropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-bis(fluoranyl)propan-1-ol

Formula

C27 H31 F5 N4 O

Formal charge

0

Molecular weight

522.553 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FCCCN1CC(C1)Nc1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1CC(F)(F)CO
SMILES CACTVS 3.385 C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
SMILES OpenEye OEToolkits 2.0.7 CC1Cc2c3ccccc3[nH]c2C(N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F
Canonical SMILES CACTVS 3.385 C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F

IUPAC InChI

InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1

IUPAC InChI key

GQCXHIKRWBIQMD-AKJBCIBTSA-N
ZNM

wwPDB Information

Atom count

68 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-11

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned



ZNM : Atoms of Molecule

Total Number of Atoms: 68
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 4.84 -0.745 -0.218
2 C14 C C2 N Y N 0 3.045 0.869 0.507
3 C5 C C3 N Y N 0 4.281 0.637 0.011
4 C6 C C4 N Y N 0 4.894 1.925 -0.228
5 C11 C C5 N Y N 0 3.932 2.893 0.162
6 C7 C C6 N Y N 0 6.144 2.305 -0.726
7 C8 C C7 N Y N 0 6.393 3.652 -0.817
8 C9 C C8 N Y N 0 5.459 4.601 -0.437
9 C10 C C9 N Y N 0 4.213 4.253 0.058
10 C1 C C10 N N N 0 4.213 -1.576 2.058
11 C2 C C11 R N N 0 3.968 -1.742 0.557
12 N12 N N1 N Y N 0 2.829 2.217 0.6
13 C15 C C12 R N N 0 2.088 -0.237 0.884
14 N17 N N2 N N N 0 2.551 -1.487 0.26
15 C18 C C13 N N N 0 1.715 -2.622 0.672
16 C19 C C14 N N N 0 1.848 -3.752 -0.352
17 C20 C C15 N N N 0 0.871 -4.875 -0.002
18 O21 O O1 N N N 0 -0.465 -4.368 -0.024
19 F22 F F1 N N N 0 1.557 -3.261 -1.629
20 F23 F F2 N N N 0 3.156 -4.248 -0.331
21 C24 C C16 N Y N 0 0.705 0.098 0.389
22 C25 C C17 N Y N 0 0.404 -0.025 -0.957
23 C26 C C18 N Y N 0 -0.865 0.283 -1.414
24 C27 C C19 N Y N 0 -1.837 0.716 -0.521
25 C28 C C20 N Y N 0 -1.533 0.838 0.828
26 C29 C C21 N Y N 0 -0.264 0.524 1.281
27 F30 F F3 N N N 0 0.031 0.637 2.595
28 N31 N N3 N N N 0 -3.119 1.028 -0.98
29 C32 C C22 N N N 0 -4.144 1.484 -0.038
30 C33 C C23 N N N 0 -5.27 2.302 -0.695
31 N34 N N4 N N N 0 -6.195 1.537 0.17
32 C35 C C24 N N N 0 -5.22 0.426 0.267
33 C36 C C25 N N N 0 -7.393 1.125 -0.574
34 C37 C C26 N N N 0 -8.43 0.562 0.4
35 C38 C C27 N N N 0 -9.677 0.133 -0.376
36 F39 F F4 N N N 0 -10.626 -0.382 0.515
37 F40 F F5 N N N 0 1.35 -0.445 -1.825
38 H1 H H1 N N N 0 4.813 -0.981 -1.282
39 H2 H H2 N N N 0 5.866 -0.793 0.145
40 H3 H H3 N N N 0 6.88 1.572 -1.025
41 H4 H H4 N N N 0 7.349 3.983 -1.197
42 H5 H H5 N N N 0 5.71 5.647 -0.531
43 H6 H H6 N N N 0 3.493 5.003 0.351
44 H7 H H7 N N N 0 3.956 -0.56 2.357
45 H8 H H8 N N N 0 3.594 -2.284 2.608
46 H9 H H9 N N N 0 5.264 -1.764 2.277
47 H10 H H10 N N N 0 4.225 -2.759 0.257
48 H11 H H11 N N N 0 2.015 2.631 0.928
49 H12 H H12 N N N 0 2.071 -0.353 1.968
50 H14 H H14 N N N 0 2.04 -2.978 1.649
51 H15 H H15 N N N 0 0.673 -2.305 0.728
52 H16 H H16 N N N 0 0.966 -5.68 -0.731
53 H17 H H17 N N N 0 1.098 -5.258 0.993
54 H18 H H18 N N N 0 -1.14 -5.028 0.189
55 H19 H H19 N N N 0 -1.1 0.188 -2.464
56 H20 H H20 N N N 0 -2.288 1.175 1.524
57 H24 H H24 N N N 0 -5.395 2.101 -1.759
58 H21 H H21 N N N 0 -3.331 0.942 -1.923
59 H22 H H22 N N N 0 -3.724 1.952 0.853
60 H23 H H23 N N N 0 -5.232 3.366 -0.465
61 H26 H H26 N N N 0 -5.33 -0.325 -0.515
62 H27 H H27 N N N 0 -5.144 -0.005 1.265
63 H28 H H28 N N N 0 -7.812 1.987 -1.093
64 H29 H H29 N N N 0 -7.123 0.359 -1.301
65 H30 H H30 N N N 0 -8.011 -0.3 0.919
66 H31 H H31 N N N 0 -8.7 1.328 1.126
67 H32 H H32 N N N 0 -10.097 0.994 -0.895
68 H33 H H33 N N N 0 -9.408 -0.633 -1.103



ZNM : Chemical Bonds

Total Number of Bonds: 72
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C38 F39 C F sing 1.4 N N
2 C38 C37 C C sing 1.53 N N
3 C37 C36 C C sing 1.53 N N
4 C36 N34 C N sing 1.47 N N
5 N34 C33 N C sing 1.48 N N
6 N34 C35 N C sing 1.48 N N
7 C33 C32 C C sing 1.54 N N
8 C8 C9 C C doub 1.38 N Y
9 C8 C7 C C sing 1.37 N Y
10 C35 C32 C C sing 1.54 N N
11 C9 C10 C C sing 1.39 N Y
12 C7 C6 C C doub 1.4 N Y
13 C32 N31 C N sing 1.46 N N
14 F40 C25 F C sing 1.35 N N
15 C10 C11 C C doub 1.39 N Y
16 C26 C25 C C doub 1.38 N Y
17 C26 C27 C C sing 1.39 N Y
18 C6 C11 C C sing 1.42 N Y
19 C6 C5 C C sing 1.45 N Y
20 C11 N12 C N sing 1.37 N Y
21 C25 C24 C C sing 1.38 N Y
22 N31 C27 N C sing 1.4 N N
23 C5 C4 C C sing 1.51 N N
24 C5 C14 C C doub 1.35 N Y
25 C4 C2 C C sing 1.53 N N
26 C27 C28 C C doub 1.39 N Y
27 F22 C19 F C sing 1.4 N N
28 N12 C14 N C sing 1.37 N Y
29 C14 C15 C C sing 1.51 N N
30 C24 C15 C C sing 1.51 N N
31 C24 C29 C C doub 1.38 N Y
32 F23 C19 F C sing 1.4 N N
33 C2 N17 C N sing 1.47 N N
34 C2 C1 C C sing 1.53 N N
35 N17 C15 N C sing 1.47 N N
36 N17 C18 N C sing 1.47 N N
37 C28 C29 C C sing 1.38 N Y
38 C19 C18 C C sing 1.53 N N
39 C19 C20 C C sing 1.53 N N
40 C29 F30 C F sing 1.35 N N
41 C20 O21 C O sing 1.43 N N
42 C4 H1 C H sing 1.09 N N
43 C4 H2 C H sing 1.09 N N
44 C7 H3 C H sing 1.08 N N
45 C8 H4 C H sing 1.08 N N
46 C9 H5 C H sing 1.08 N N
47 C10 H6 C H sing 1.08 N N
48 C1 H7 C H sing 1.09 N N
49 C1 H8 C H sing 1.09 N N
50 C1 H9 C H sing 1.09 N N
51 C2 H10 C H sing 1.09 N N
52 N12 H11 N H sing 0.97 N N
53 C15 H12 C H sing 1.09 N N
54 C18 H14 C H sing 1.09 N N
55 C18 H15 C H sing 1.09 N N
56 C20 H16 C H sing 1.09 N N
57 C20 H17 C H sing 1.09 N N
58 O21 H18 O H sing 0.97 N N
59 C26 H19 C H sing 1.08 N N
60 C28 H20 C H sing 1.08 N N
61 N31 H21 N H sing 0.97 N N
62 C32 H22 C H sing 1.09 N N
63 C33 H23 C H sing 1.09 N N
64 C33 H24 C H sing 1.09 N N
65 C35 H26 C H sing 1.09 N N
66 C35 H27 C H sing 1.09 N N
67 C36 H28 C H sing 1.09 N N
68 C36 H29 C H sing 1.09 N N
69 C37 H30 C H sing 1.09 N N
70 C37 H31 C H sing 1.09 N N
71 C38 H32 C H sing 1.09 N N
72 C38 H33 C H sing 1.09 N N



ZNM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZNM 7msa Open in New Window Bound ligand 2 1