Chemical Components in the PDB

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1V2 : Summary

Code

1V2

One-letter code

X

Molecule name

(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
OpenEye OEToolkits 1.7.6 (2R,4S)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol

Formula

C23 H25 Cl2 N3 O2 S

Formal charge

0

Molecular weight

478.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4ccc(c1nc(sc1)Nc2ccc(cc2)CCN3C(CO)CC(O)CC3)cc4Cl
SMILES CACTVS 3.370 OC[CH]1C[CH](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCN2CCC(CC2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl
Canonical SMILES CACTVS 3.370 OC[C@H]1C[C@@H](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCN2CC[C@@H](C[C@@H]2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl

IUPAC InChI

InChI=1S/C23H25Cl2N3O2S/c24-20-6-3-16(11-21(20)25)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1

IUPAC InChI key

SQJKFWCRPARYPY-MOPGFXCFSA-N
1V2

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-14

Last modified at

2013-07-19

Status

Released

Obsoleted

Not Assigned



1V2 : Atoms of Molecule

Total Number of Atoms: 56
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C13 N Y N 0 -5.956 0.594 -0.153
2 C14 C C14 N Y N 0 -7.319 0.678 -0.362
3 CL1 CL CL1 N N N 0 -8.062 2.225 -0.623
4 C15 C C15 N Y N 0 -8.093 -0.472 -0.365
5 CL2 CL CL2 N N N 0 -9.805 -0.36 -0.63
6 C16 C C16 N Y N 0 -7.506 -1.707 -0.158
7 C17 C C17 N Y N 0 -6.145 -1.802 0.053
8 C12 C C12 N Y N 0 -5.361 -0.649 0.056
9 C11 C C11 N Y N 0 -3.898 -0.746 0.282
10 N3 N N3 N Y N 0 -3.108 0.326 0.299
11 C10 C C10 N Y N 0 -3.278 -1.92 0.488
12 S1 S S1 N Y N 0 -1.559 -1.606 0.712
13 C9 C C9 N Y N 0 -1.844 0.119 0.506
14 N1 N N1 N N N 0 -0.87 1.104 0.559
15 C1 C C1 N Y N 0 0.479 0.748 0.647
16 C3 C C3 N Y N 0 0.951 -0.366 -0.035
17 C5 C C5 N Y N 0 2.285 -0.714 0.055
18 C2 C C2 N Y N 0 1.351 1.512 1.413
19 C4 C C4 N Y N 0 2.683 1.158 1.499
20 C6 C C6 N Y N 0 3.149 0.045 0.823
21 C7 C C7 N N N 0 4.603 -0.339 0.919
22 C8 C C8 N N N 0 5.389 0.357 -0.195
23 N2 N N2 N N N 0 6.806 -0.016 -0.101
24 C22 C C22 N N N 0 6.989 -1.452 -0.348
25 C21 C C21 N N N 0 8.451 -1.832 -0.1
26 C20 C C20 S N N 0 9.35 -1.016 -1.033
27 O2 O O2 N N N 0 10.72 -1.325 -0.767
28 C19 C C19 N N N 0 9.105 0.475 -0.79
29 C18 C C18 R N N 0 7.624 0.788 -1.018
30 C23 C C23 N N N 0 7.371 2.274 -0.757
31 O1 O O1 N N N 0 7.792 2.603 0.568
32 H1 H H1 N N N 0 -5.352 1.489 -0.155
33 H2 H H2 N N N 0 -8.114 -2.6 -0.161
34 H3 H H3 N N N 0 -5.689 -2.767 0.215
35 H4 H H4 N N N 0 -3.752 -2.89 0.513
36 H5 H H5 N N N 0 -1.124 2.04 0.534
37 H6 H H6 N N N 0 0.277 -0.959 -0.634
38 H7 H H7 N N N 0 2.653 -1.58 -0.475
39 H8 H H8 N N N 0 0.988 2.381 1.941
40 H9 H H9 N N N 0 3.362 1.751 2.094
41 H10 H H10 N N N 0 4.997 -0.032 1.888
42 H11 H H11 N N N 0 4.702 -1.419 0.812
43 H12 H H12 N N N 0 4.995 0.05 -1.164
44 H13 H H13 N N N 0 5.29 1.438 -0.088
45 H15 H H15 N N N 0 6.347 -2.021 0.326
46 H16 H H16 N N N 0 6.725 -1.681 -1.38
47 H17 H H17 N N N 0 8.712 -1.617 0.936
48 H18 H H18 N N N 0 8.59 -2.895 -0.297
49 H19 H H19 N N N 0 9.115 -1.26 -2.07
50 H20 H H20 N N N 0 10.945 -2.256 -0.896
51 H21 H H21 N N N 0 9.376 0.727 0.235
52 H22 H H22 N N N 0 9.711 1.061 -1.482
53 H23 H H23 N N N 0 7.357 0.549 -2.048
54 H24 H H24 N N N 0 7.932 2.87 -1.476
55 H25 H H25 N N N 0 6.306 2.485 -0.863
56 H26 H H26 N N N 0 7.661 3.532 0.803



1V2 : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C20 O C sing 1.43 N N
2 C20 C21 C C sing 1.53 N N
3 C20 C19 C C sing 1.53 N N
4 C21 C22 C C sing 1.53 N N
5 C19 C18 C C sing 1.53 N N
6 C22 N2 C N sing 1.47 N N
7 C18 N2 C N sing 1.47 N N
8 C18 C23 C C sing 1.53 N N
9 N2 C8 N C sing 1.47 N N
10 O1 C23 O C sing 1.43 N N
11 C8 C7 C C sing 1.53 N N
12 C7 C6 C C sing 1.51 N N
13 C6 C5 C C doub 1.38 N Y
14 C6 C4 C C sing 1.38 N Y
15 C5 C3 C C sing 1.38 N Y
16 C4 C2 C C doub 1.38 N Y
17 C3 C1 C C doub 1.39 N Y
18 C2 C1 C C sing 1.39 N Y
19 C1 N1 C N sing 1.4 N N
20 N1 C9 N C sing 1.39 N N
21 C9 N3 C N doub 1.3 N Y
22 C9 S1 C S sing 1.76 N Y
23 N3 C11 N C sing 1.33 N Y
24 CL1 C14 CL C sing 1.74 N N
25 C13 C14 C C doub 1.38 N Y
26 C13 C12 C C sing 1.39 N Y
27 S1 C10 S C sing 1.76 N Y
28 C11 C12 C C sing 1.48 N N
29 C11 C10 C C doub 1.34 N Y
30 C14 C15 C C sing 1.39 N Y
31 C12 C17 C C doub 1.39 N Y
32 C15 CL2 C CL sing 1.74 N N
33 C15 C16 C C doub 1.38 N Y
34 C17 C16 C C sing 1.38 N Y
35 C13 H1 C H sing 1.08 N N
36 C16 H2 C H sing 1.08 N N
37 C17 H3 C H sing 1.08 N N
38 C10 H4 C H sing 1.08 N N
39 N1 H5 N H sing 0.97 N N
40 C3 H6 C H sing 1.08 N N
41 C5 H7 C H sing 1.08 N N
42 C2 H8 C H sing 1.08 N N
43 C4 H9 C H sing 1.08 N N
44 C7 H10 C H sing 1.09 N N
45 C7 H11 C H sing 1.09 N N
46 C8 H12 C H sing 1.09 N N
47 C8 H13 C H sing 1.09 N N
48 C22 H15 C H sing 1.09 N N
49 C22 H16 C H sing 1.09 N N
50 C21 H17 C H sing 1.09 N N
51 C21 H18 C H sing 1.09 N N
52 C20 H19 C H sing 1.09 N N
53 O2 H20 O H sing 0.97 N N
54 C19 H21 C H sing 1.09 N N
55 C19 H22 C H sing 1.09 N N
56 C18 H23 C H sing 1.09 N N
57 C23 H24 C H sing 1.09 N N
58 C23 H25 C H sing 1.09 N N
59 O1 H26 O H sing 0.97 N N



1V2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1V2 4l02 Open in New Window Bound ligand 3 1