![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
4VJ : Summary
Code ![](/pdbe/static/images/help.png)
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4VJ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C25 H28 Cl N5 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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481.975 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C4N(CCCn3cc(c2nc(NC1CCC(C1)O)ncc2)cc34)C(CO)c5cc(ccc5)Cl |
SMILES
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CACTVS |
3.385 |
OC[CH](N1CCCn2cc(cc2C1=O)c3ccnc(N[CH]4CC[CH](O)C4)n3)c5cccc(Cl)c5 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(cc(c1)Cl)C(CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)NC5CCC(C5)O |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@@H](N1CCCn2cc(cc2C1=O)c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)c5cccc(Cl)c5 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(cc(c1)Cl)[C@@H](CO)N2CCCn3cc(cc3C2=O)c4ccnc(n4)N[C@H]5CC[C@H](C5)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZQJZOIMPHMQLOK-MIZPHKNDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (34 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-06-05
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Last modified at ![](/pdbe/static/images/help.png)
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2015-09-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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4VJ : Atoms of Molecule
Total Number of Atoms: 62
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O2 |
O |
O1 |
N |
N |
N |
0 |
-3.001 |
1.388 |
1.407 |
2 |
C11 |
C |
C1 |
N |
Y |
N |
0 |
1.165 |
0.401 |
0.594 |
3 |
C12 |
C |
C2 |
N |
Y |
N |
0 |
0.711 |
-0.502 |
-0.346 |
4 |
C13 |
C |
C3 |
N |
Y |
N |
0 |
2.57 |
0.82 |
0.803 |
5 |
C14 |
C |
C4 |
N |
Y |
N |
0 |
2.894 |
1.744 |
1.802 |
6 |
C15 |
C |
C5 |
N |
Y |
N |
0 |
4.219 |
2.105 |
1.96 |
7 |
C16 |
C |
C6 |
N |
Y |
N |
0 |
4.801 |
0.696 |
0.23 |
8 |
C17 |
C |
C7 |
N |
N |
N |
0 |
-1.53 |
-1.461 |
-0.995 |
9 |
C18 |
C |
C8 |
N |
N |
N |
0 |
-2.037 |
-2.618 |
-0.125 |
10 |
C19 |
C |
C9 |
N |
N |
N |
0 |
-2.384 |
-2.101 |
1.27 |
11 |
C20 |
C |
C10 |
S |
N |
N |
0 |
-4.595 |
-0.867 |
1.322 |
12 |
C21 |
C |
C11 |
N |
Y |
N |
0 |
-5.161 |
-0.34 |
0.029 |
13 |
C22 |
C |
C12 |
N |
Y |
N |
0 |
-6.13 |
0.646 |
0.049 |
14 |
C23 |
C |
C13 |
N |
Y |
N |
0 |
-6.649 |
1.13 |
-1.138 |
15 |
C24 |
C |
C14 |
N |
Y |
N |
0 |
-6.198 |
0.626 |
-2.346 |
16 |
C25 |
C |
C15 |
N |
Y |
N |
0 |
-5.23 |
-0.359 |
-2.365 |
17 |
C26 |
C |
C16 |
N |
Y |
N |
0 |
-4.707 |
-0.838 |
-1.178 |
18 |
C27 |
C |
C17 |
N |
N |
N |
0 |
-5.083 |
-2.3 |
1.546 |
19 |
C28 |
C |
C18 |
S |
N |
N |
0 |
7.186 |
0.56 |
-0.386 |
20 |
C29 |
C |
C19 |
N |
N |
N |
0 |
7.982 |
0.327 |
-1.687 |
21 |
C30 |
C |
C20 |
R |
N |
N |
0 |
9.373 |
-0.151 |
-1.202 |
22 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
-7.866 |
2.367 |
-1.113 |
23 |
N3 |
N |
N1 |
N |
Y |
N |
0 |
5.136 |
1.569 |
1.168 |
24 |
N5 |
N |
N2 |
N |
N |
N |
0 |
-3.132 |
-0.854 |
1.257 |
25 |
C31 |
C |
C21 |
N |
N |
N |
0 |
9.022 |
-1.045 |
0.014 |
26 |
C8 |
C |
C22 |
N |
Y |
N |
0 |
-1.039 |
0.223 |
0.796 |
27 |
O34 |
O |
O2 |
N |
N |
N |
0 |
10.03 |
-0.912 |
-2.217 |
28 |
C32 |
C |
C23 |
N |
N |
N |
0 |
7.848 |
-0.312 |
0.695 |
29 |
C10 |
C |
C24 |
N |
Y |
N |
0 |
0.038 |
0.855 |
1.316 |
30 |
C9 |
C |
C25 |
N |
N |
N |
0 |
-2.46 |
0.321 |
1.183 |
31 |
N1 |
N |
N3 |
N |
Y |
N |
0 |
-0.621 |
-0.616 |
-0.219 |
32 |
N7 |
N |
N4 |
N |
N |
N |
0 |
5.791 |
0.155 |
-0.572 |
33 |
O6 |
O |
O3 |
N |
N |
N |
0 |
-4.748 |
-3.1 |
0.41 |
34 |
N4 |
N |
N5 |
N |
Y |
N |
0 |
3.545 |
0.319 |
0.048 |
35 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.324 |
-1.028 |
-1.063 |
36 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.127 |
2.167 |
2.434 |
37 |
H3 |
H |
H3 |
N |
N |
N |
0 |
4.504 |
2.816 |
2.721 |
38 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.002 |
-1.862 |
-1.86 |
39 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.377 |
-0.864 |
-1.335 |
40 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.927 |
-3.052 |
-0.582 |
41 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.262 |
-3.379 |
-0.047 |
42 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.976 |
-2.858 |
1.786 |
43 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.458 |
-1.945 |
1.825 |
44 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.928 |
-0.238 |
2.148 |
45 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-6.482 |
1.038 |
0.992 |
46 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-6.606 |
1.0 |
-3.273 |
47 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.878 |
-0.752 |
-3.307 |
48 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-3.95 |
-1.608 |
-1.193 |
49 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.604 |
-2.713 |
2.434 |
50 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-6.164 |
-2.299 |
1.683 |
51 |
H17 |
H |
H17 |
N |
N |
N |
0 |
7.236 |
1.61 |
-0.101 |
52 |
H18 |
H |
H18 |
N |
N |
N |
0 |
7.504 |
-0.443 |
-2.294 |
53 |
H19 |
H |
H19 |
N |
N |
N |
0 |
8.073 |
1.256 |
-2.25 |
54 |
H20 |
H |
H20 |
N |
N |
N |
0 |
9.988 |
0.696 |
-0.898 |
55 |
H21 |
H |
H21 |
N |
N |
N |
0 |
8.713 |
-2.036 |
-0.318 |
56 |
H22 |
H |
H22 |
N |
N |
N |
0 |
9.873 |
-1.118 |
0.691 |
57 |
H23 |
H |
H23 |
N |
N |
N |
0 |
10.905 |
-1.235 |
-1.963 |
58 |
H24 |
H |
H24 |
N |
N |
N |
0 |
8.219 |
0.315 |
1.505 |
59 |
H25 |
H |
H25 |
N |
N |
N |
0 |
7.13 |
-1.036 |
1.082 |
60 |
H26 |
H |
H26 |
N |
N |
N |
0 |
0.037 |
1.569 |
2.127 |
61 |
H27 |
H |
H27 |
N |
N |
N |
0 |
5.56 |
-0.491 |
-1.258 |
62 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-5.027 |
-4.023 |
0.482 |
4VJ : Chemical Bonds
Total Number of Bonds: 66
4VJ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
4VJ |
5bvf ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724172204707) |
Bound ligand
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1 |
1 |
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