Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6TI : Summary

Code

6TI

One-letter code

X

Molecule name

(2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-~{N}-(1~{H}-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide

Formula

C25 H28 N4 O3

Formal charge

0

Molecular weight

432.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4cccc5[nH]ncc45
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCCC3C(=O)Nc4cccc5c4cn[nH]5
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5[nH]ncc45
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5c4cn[nH]5

IUPAC InChI

InChI=1S/C25H28N4O3/c1-32-18-11-9-17(10-12-18)25(13-2-3-14-25)24(31)29-15-5-8-22(29)23(30)27-20-6-4-7-21-19(20)16-26-28-21/h4,6-7,9-12,16,22H,2-3,5,8,13-15H2,1H3,(H,26,28)(H,27,30)/t22-/m1/s1

IUPAC InChI key

KRGAGJKQQRBFEC-JOCHJYFZSA-N
6TI

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-27

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned



6TI : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N1 N N N 0 -0.737 0.354 -0.683
2 CA C C1 R N N 0 0.467 1.204 -0.65
3 C C C2 N N N 0 1.699 0.361 -0.445
4 O O O1 N N N 0 1.727 -0.78 -0.855
5 CB C C3 N N N 0 0.507 1.89 -2.038
6 CG C C4 N N N 0 -1.001 2.139 -2.306
7 CD C C5 N N N 0 -1.674 0.902 -1.675
8 CAA C C6 N N N 0 -0.943 -0.745 0.069
9 CAI C C7 N Y N 0 3.946 0.129 0.294
10 CAJ C C8 N Y N 0 3.895 -1.251 0.302
11 CAK C C9 N Y N 0 5.062 -1.998 0.397
12 CAL C C10 N Y N 0 6.287 -1.378 0.486
13 CAM C C11 N Y N 0 6.366 0.013 0.481
14 CAN C C12 N Y N 0 5.19 0.779 0.384
15 CAO C C13 N Y N 0 5.581 2.138 0.402
16 CAT C C14 N N N 0 -2.269 -1.46 0.011
17 CAU C C15 N Y N 0 -3.383 -0.51 0.367
18 CAV C C16 N Y N 0 -3.47 0.003 1.648
19 CAW C C17 N Y N 0 -4.49 0.874 1.977
20 CAX C C18 N Y N 0 -5.429 1.234 1.02
21 CAY C C19 N Y N 0 -5.339 0.717 -0.264
22 CAZ C C20 N Y N 0 -4.314 -0.149 -0.59
23 CBB C C21 N N N 0 -7.364 2.416 0.307
24 CBC C C22 N N N 0 -2.496 -2.038 -1.401
25 CBD C C23 N N N 0 -2.015 -3.506 -1.293
26 CBE C C24 N N N 0 -2.491 -3.918 0.122
27 CBF C C25 N N N 0 -2.265 -2.656 0.979
28 NAH N N2 N N N 0 2.769 0.875 0.192
29 NAP N N3 N Y N 0 6.877 2.198 0.501
30 NAQ N N4 N Y N 0 7.407 0.903 0.553
31 OAS O O2 N N N 0 -0.062 -1.16 0.791
32 OBA O O3 N N N 0 -6.434 2.09 1.342
33 H1 H H1 N N N 0 0.383 1.95 0.141
34 H2 H H2 N N N 0 1.057 2.83 -1.995
35 H3 H H3 N N N 0 0.932 1.225 -2.79
36 H4 H H4 N N N 0 -1.334 3.053 -1.813
37 H5 H H5 N N N 0 -1.2 2.186 -3.376
38 H6 H H6 N N N 0 -1.875 0.157 -2.445
39 H7 H H7 N N N 0 -2.603 1.194 -1.186
40 H8 H H8 N N N 0 2.941 -1.753 0.234
41 H9 H H9 N N N 0 5.007 -3.076 0.403
42 H10 H H10 N N N 0 7.188 -1.969 0.56
43 H11 H H11 N N N 0 4.914 2.986 0.344
44 H12 H H12 N N N 0 -2.739 -0.278 2.392
45 H13 H H13 N N N 0 -4.557 1.274 2.977
46 H14 H H14 N N N 0 -6.069 0.996 -1.01
47 H15 H H15 N N N 0 -4.241 -0.548 -1.591
48 H16 H H16 N N N 0 -7.854 1.506 -0.041
49 H17 H H17 N N N 0 -8.113 3.106 0.695
50 H18 H H18 N N N 0 -6.835 2.884 -0.523
51 H19 H H19 N N N 0 -3.554 -2.001 -1.663
52 H20 H H20 N N N 0 -1.903 -1.493 -2.136
53 H24 H H24 N N N 0 -1.893 -4.748 0.499
54 H21 H H21 N N N 0 -2.489 -4.125 -2.055
55 H22 H H22 N N N 0 -0.929 -3.564 -1.368
56 H23 H H23 N N N 0 -3.548 -4.185 0.107
57 H25 H H25 N N N 0 -1.305 -2.719 1.492
58 H26 H H26 N N N 0 -3.07 -2.549 1.707
59 H27 H H27 N N N 0 2.723 1.763 0.58
60 H28 H H28 N N N 0 8.347 0.675 0.628



6TI : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBD CBC C C sing 1.55 N N
2 CBD CBE C C sing 1.55 N N
3 CBC CAT C C sing 1.54 N N
4 CBE CBF C C sing 1.54 N N
5 OAS CAA O C doub 1.21 N N
6 CAA CAT C C sing 1.51 N N
7 CAA N C N sing 1.35 N N
8 CAT CBF C C sing 1.54 N N
9 CAT CAU C C sing 1.51 N N
10 CAJ CAK C C sing 1.39 N Y
11 CAJ CAI C C doub 1.38 N Y
12 NAH CAI N C sing 1.4 N N
13 NAH C N C sing 1.35 N N
14 CAK CAL C C doub 1.38 N Y
15 CAI CAN C C sing 1.41 N Y
16 CAN CAM C C doub 1.41 N Y
17 CAN CAO C C sing 1.41 N Y
18 CA N C N sing 1.47 N N
19 CA C C C sing 1.51 N N
20 CA CB C C sing 1.55 N N
21 CAL CAM C C sing 1.39 N Y
22 CAU CAV C C doub 1.38 N Y
23 CAU CAZ C C sing 1.38 N Y
24 CAV CAW C C sing 1.38 N Y
25 CAM NAQ C N sing 1.37 N Y
26 N CD N C sing 1.47 N N
27 CAO NAP C N doub 1.3 N Y
28 C O C O doub 1.21 N N
29 NAQ NAP N N sing 1.4 N Y
30 CAZ CAY C C doub 1.38 N Y
31 CAW CAX C C doub 1.39 N Y
32 CB CG C C sing 1.55 N N
33 CD CG C C sing 1.54 N N
34 CAY CAX C C sing 1.39 N Y
35 CAX OBA C O sing 1.36 N N
36 OBA CBB O C sing 1.43 N N
37 CA H1 C H sing 1.09 N N
38 CB H2 C H sing 1.09 N N
39 CB H3 C H sing 1.09 N N
40 CG H4 C H sing 1.09 N N
41 CG H5 C H sing 1.09 N N
42 CD H6 C H sing 1.09 N N
43 CD H7 C H sing 1.09 N N
44 CAJ H8 C H sing 1.08 N N
45 CAK H9 C H sing 1.08 N N
46 CAL H10 C H sing 1.08 N N
47 CAO H11 C H sing 1.08 N N
48 CAV H12 C H sing 1.08 N N
49 CAW H13 C H sing 1.08 N N
50 CAY H14 C H sing 1.08 N N
51 CAZ H15 C H sing 1.08 N N
52 CBB H16 C H sing 1.09 N N
53 CBB H17 C H sing 1.09 N N
54 CBB H18 C H sing 1.09 N N
55 CBC H19 C H sing 1.09 N N
56 CBC H20 C H sing 1.09 N N
57 CBD H21 C H sing 1.09 N N
58 CBD H22 C H sing 1.09 N N
59 CBE H23 C H sing 1.09 N N
60 CBE H24 C H sing 1.09 N N
61 CBF H25 C H sing 1.09 N N
62 CBF H26 C H sing 1.09 N N
63 NAH H27 N H sing 0.97 N N
64 NAQ H28 N H sing 0.97 N N



6TI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6TI 7vhz Open in New Window Bound ligand 2 1