Chemical Components in the PDB

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BJY : Summary

Code

BJY

One-letter code

X

Molecule name

5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium
OpenEye OEToolkits 2.0.6 (2~{S})-1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(5-oxidanyl-1~{H}-pyrrolo[3,2-c]pyridin-5-ium-3-yl)piperidin-1-yl]propan-2-ol

Formula

C29 H34 F3 N6 O4 S

Formal charge

1

Molecular weight

619.678 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(c1CN(CCc1n(CC(O)CN4CCC(c2cnc3cc[n+](cc23)O)CC4)n5)S(C)(=O)=O)c6ccc(cc6)C(F)(F)F
SMILES CACTVS 3.385 C[S](=O)(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CC(CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)N1CCc2n(C[C@@H](O)CN3CCC(CC3)c4c[nH]c5cc[n+](O)cc45)nc(c6ccc(cc6)C(F)(F)F)c2C1
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2C[C@H](CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1

IUPAC InChI

InChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1

IUPAC InChI key

OHGFFZPHDXPGML-QFIPXVFZSA-O
BJY

wwPDB Information

Atom count

77 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-08

Last modified at

2017-12-15

Status

Released

Obsoleted

Not Assigned



BJY : Atoms of Molecule

Total Number of Atoms: 77
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C1 N Y N 0 3.183 0.337 0.678
2 C14 C C2 N N N 0 0.291 -1.304 2.107
3 C15 C C3 S N N 0 -0.904 -1.11 1.172
4 C10 C C4 N N N 0 4.423 -1.516 -0.693
5 C9 C C5 N Y N 0 3.332 -0.972 0.197
6 C1 C C6 N N N 0 6.175 -4.232 -2.256
7 C8 C C7 N Y N 0 2.3 -1.713 0.668
8 C7 C C8 N N N 0 2.102 -3.18 0.38
9 C6 C C9 N N N 0 2.947 -3.563 -0.841
10 C16 C C10 N N N 0 -2.199 -1.402 1.932
11 C21 C C14 N N N 0 -4.704 0.509 -0.13
12 C18 C C11 N N N 0 -4.546 -1.85 1.544
13 C19 C C12 N N N 0 -5.682 -1.69 0.531
14 C20 C C13 N N N 0 -5.979 -0.2 0.335
15 C25 C C18 N Y N 0 -9.019 0.516 -1.759
16 C22 C C15 N N N 0 -3.596 0.285 0.902
17 C23 C C16 N Y N 0 -7.056 -0.034 -0.706
18 C24 C C17 N Y N 0 -7.001 -0.44 -1.985
19 C26 C C19 N Y N 0 -10.3 1.051 -1.863
20 C27 C C20 N Y N 0 -10.871 1.632 -0.751
21 C30 C C21 N Y N 0 -9.017 1.197 0.561
22 C31 C C22 N Y N 0 -8.363 0.595 -0.513
23 C32 C C23 N Y N 0 4.094 1.477 0.408
24 C33 C C24 N Y N 0 5.465 1.263 0.285
25 C34 C C25 N Y N 0 6.308 2.327 0.033
26 C35 C C26 N Y N 0 5.793 3.604 -0.097
27 C36 C C27 N Y N 0 4.432 3.822 0.025
28 C37 C C28 N Y N 0 3.58 2.765 0.271
29 C38 C C29 N N N 0 6.718 4.762 -0.372
30 F39 F F1 N N N 0 6.857 4.929 -1.754
31 F40 F F2 N N N 0 6.184 5.928 0.188
32 F41 F F3 N N N 0 7.97 4.503 0.196
33 N12 N N1 N Y N 0 2.086 0.374 1.409
34 N13 N N2 N Y N 0 1.521 -0.91 1.416
35 N17 N N3 N N N 0 -3.35 -1.155 1.053
36 N28 N N4 N Y N 1 -10.228 1.691 0.404
37 N43 N N5 N Y N 0 -8.166 -0.117 -2.628
38 N5 N N6 N N N 0 4.291 -2.984 -0.699
39 O29 O O1 N N N 0 -10.868 2.297 1.513
40 O3 O O2 N N N 0 5.117 -5.161 0.01
41 O4 O O3 N N N 0 6.563 -3.158 0.156
42 O42 O O4 N N N 0 -0.791 -2.003 0.062
43 S2 S S1 N N N 0 5.623 -3.957 -0.55
44 H1 H H1 N N N 0 0.161 -0.688 2.996
45 H2 H H2 N N N 0 0.358 -2.352 2.398
46 H3 H H3 N N N 0 -0.919 -0.081 0.811
47 H7 H H7 N N N 0 7.059 -4.87 -2.253
48 H4 H H4 N N N 0 4.304 -1.129 -1.705
49 H5 H H5 N N N 0 5.399 -1.232 -0.3
50 H6 H H6 N N N 0 6.42 -3.275 -2.717
51 H8 H H8 N N N 0 5.379 -4.716 -2.822
52 H9 H H9 N N N 0 2.419 -3.768 1.242
53 H10 H H10 N N N 0 1.05 -3.373 0.171
54 H11 H H11 N N N 0 3.023 -4.649 -0.905
55 H12 H H12 N N N 0 2.477 -3.176 -1.745
56 H13 H H13 N N N 0 -2.204 -2.444 2.253
57 H14 H H14 N N N 0 -2.263 -0.753 2.805
58 H15 H H15 N N N 0 -4.849 -1.421 2.5
59 H16 H H16 N N N 0 -4.323 -2.908 1.675
60 H17 H H17 N N N 0 -5.386 -2.13 -0.421
61 H18 H H18 N N N 0 -6.575 -2.192 0.903
62 H19 H H19 N N N 0 -6.314 0.232 1.278
63 H20 H H20 N N N 0 -4.392 0.103 -1.092
64 H21 H H21 N N N 0 -4.898 1.577 -0.231
65 H22 H H22 N N N 0 -2.683 0.777 0.567
66 H23 H H23 N N N 0 -3.903 0.703 1.861
67 H24 H H24 N N N 0 -6.162 -0.946 -2.439
68 H25 H H25 N N N 0 -10.838 1.012 -2.799
69 H26 H H26 N N N 0 -11.864 2.049 -0.825
70 H27 H H27 N N N 0 -8.526 1.265 1.52
71 H28 H H28 N N N 0 5.868 0.266 0.386
72 H29 H H29 N N N 0 7.371 2.162 -0.063
73 H30 H H30 N N N 0 4.036 4.822 -0.077
74 H31 H H31 N N N 0 2.518 2.936 0.362
75 H33 H H33 N N N 0 -10.698 3.246 1.595
76 H34 H H34 N N N 0 -0.771 -2.937 0.309
77 H32 H H32 N N N 0 -8.36 -0.309 -3.559



BJY : Chemical Bonds

Total Number of Bonds: 82
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C15 C C sing 1.53 N N
2 C14 N13 C N sing 1.46 N N
3 O29 N28 O N sing 1.42 N N
4 C15 O42 C O sing 1.43 N N
5 C15 C16 C C sing 1.53 N N
6 N13 N12 N N sing 1.4 N Y
7 N13 C8 N C sing 1.35 N Y
8 N17 C16 N C sing 1.47 N N
9 N17 C22 N C sing 1.47 N N
10 N17 C18 N C sing 1.47 N N
11 N12 C11 N C doub 1.32 N Y
12 C7 C8 C C sing 1.51 N N
13 C7 C6 C C sing 1.53 N N
14 N28 C30 N C sing 1.32 N Y
15 N28 C27 N C doub 1.32 N Y
16 C8 C9 C C doub 1.35 N Y
17 C22 C21 C C sing 1.53 N N
18 C30 C31 C C doub 1.39 N Y
19 C18 C19 C C sing 1.53 N N
20 O3 S2 O S doub 1.42 N N
21 C27 C26 C C sing 1.38 N Y
22 C19 C20 C C sing 1.53 N N
23 C11 C9 C C sing 1.4 N Y
24 C11 C32 C C sing 1.48 N N
25 C33 C32 C C doub 1.39 N Y
26 C33 C34 C C sing 1.38 N Y
27 C6 N5 C N sing 1.47 N N
28 C9 C10 C C sing 1.51 N N
29 N5 S2 N S sing 1.66 N N
30 N5 C10 N C sing 1.47 N N
31 C32 C37 C C sing 1.39 N Y
32 S2 O4 S O doub 1.42 N N
33 S2 C1 S C sing 1.81 N N
34 C34 C35 C C doub 1.38 N Y
35 C31 C23 C C sing 1.46 N Y
36 C31 C25 C C sing 1.41 N Y
37 C21 C20 C C sing 1.53 N N
38 C26 C25 C C doub 1.39 N Y
39 C20 C23 C C sing 1.51 N N
40 C23 C24 C C doub 1.34 N Y
41 C25 N43 C N sing 1.37 N Y
42 F41 C38 F C sing 1.4 N N
43 C37 C36 C C doub 1.38 N Y
44 C35 C36 C C sing 1.38 N Y
45 C35 C38 C C sing 1.51 N N
46 C24 N43 C N sing 1.37 N Y
47 C38 F39 C F sing 1.4 N N
48 C38 F40 C F sing 1.4 N N
49 C14 H1 C H sing 1.09 N N
50 C14 H2 C H sing 1.09 N N
51 C15 H3 C H sing 1.09 N N
52 C10 H4 C H sing 1.09 N N
53 C10 H5 C H sing 1.09 N N
54 C1 H6 C H sing 1.09 N N
55 C1 H7 C H sing 1.09 N N
56 C1 H8 C H sing 1.09 N N
57 C7 H9 C H sing 1.09 N N
58 C7 H10 C H sing 1.09 N N
59 C6 H11 C H sing 1.09 N N
60 C6 H12 C H sing 1.09 N N
61 C16 H13 C H sing 1.09 N N
62 C16 H14 C H sing 1.09 N N
63 C18 H15 C H sing 1.09 N N
64 C18 H16 C H sing 1.09 N N
65 C19 H17 C H sing 1.09 N N
66 C19 H18 C H sing 1.09 N N
67 C20 H19 C H sing 1.09 N N
68 C21 H20 C H sing 1.09 N N
69 C21 H21 C H sing 1.09 N N
70 C22 H22 C H sing 1.09 N N
71 C22 H23 C H sing 1.09 N N
72 C24 H24 C H sing 1.08 N N
73 C26 H25 C H sing 1.08 N N
74 C27 H26 C H sing 1.08 N N
75 C30 H27 C H sing 1.08 N N
76 C33 H28 C H sing 1.08 N N
77 C34 H29 C H sing 1.08 N N
78 C36 H30 C H sing 1.08 N N
79 C37 H31 C H sing 1.08 N N
80 O29 H33 O H sing 0.97 N N
81 O42 H34 O H sing 0.97 N N
82 N43 H32 N H sing 0.97 N N



BJY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BJY 5qcj Open in New Window Bound ligand 3 1