Chemical Components in the PDB

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7HK : Summary

Code

7HK

One-letter code

X

Molecule name

methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
OpenEye OEToolkits 1.7.6 methyl 2-[6-oxidanylidene-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]ethanoate

Formula

C21 H18 N4 O3

Formal charge

0

Molecular weight

374.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4
SMILES CACTVS 3.370 COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
SMILES OpenEye OEToolkits 1.7.6 COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4
Canonical SMILES CACTVS 3.370 COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4

IUPAC InChI

InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)

IUPAC InChI key

UHXSMHRHMWNZNO-UHFFFAOYSA-N
7HK

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-06

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned



7HK : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O2 N N N 0 0.141 -3.435 0.005
2 C18 C C18 N N N 0 -0.182 -2.264 0.062
3 N4 N N4 N N N 0 -1.478 -2.001 0.12
4 C19 C C19 N Y N 0 -2.079 -0.743 0.164
5 C6 C C6 N Y N 0 -1.542 0.291 0.922
6 C5 C C5 N Y N 0 -2.199 1.512 0.992
7 C4 C C4 N Y N 0 -3.366 1.714 0.28
8 C20 C C20 N Y N 0 -3.245 -0.525 -0.562
9 C3 C C3 N Y N 0 -3.883 0.698 -0.503
10 C2 C C2 N N N 0 -5.144 0.927 -1.295
11 C1 C C1 N N N 0 -6.339 0.547 -0.458
12 O3 O O3 N N N 0 -7.577 0.669 -0.962
13 C21 C C21 N N N 0 -8.68 0.284 -0.1
14 O1 O O1 N N N 0 -6.182 0.133 0.666
15 C17 C C17 N Y N 0 0.898 -1.276 0.066
16 C7 C C7 N Y N 0 0.821 -0.131 0.877
17 N1 N N1 N N N 0 -0.328 0.132 1.601
18 C16 C C16 N Y N 0 2.027 -1.475 -0.738
19 C15 C C15 N Y N 0 3.066 -0.576 -0.703
20 C9 C C9 N Y N 0 3.007 0.537 0.134
21 C8 C C8 N Y N 0 1.884 0.756 0.923
22 N2 N N2 N N N 0 4.073 1.429 0.18
23 C10 C C10 N Y N 0 5.37 0.977 -0.048
24 C12 C C12 N Y N 0 7.033 -0.739 0.027
25 C14 C C14 N Y N 0 6.335 1.819 -0.6
26 C13 C C13 N Y N 0 7.608 1.333 -0.81
27 N3 N N3 N Y N 0 7.917 0.089 -0.497
28 C11 C C11 N Y N 0 5.74 -0.329 0.274
29 H14 H H14 N N N 0 -2.075 -2.765 0.134
30 H4 H H4 N N N 0 -1.798 2.306 1.604
31 H3 H H3 N N N 0 -3.875 2.665 0.335
32 H15 H H15 N N N 0 -3.653 -1.316 -1.174
33 H1 H H1 N N N 0 -5.214 1.98 -1.571
34 H2 H H2 N N N 0 -5.123 0.316 -2.197
35 H212 H H212 N N N 0 -8.577 -0.766 0.175
36 H211 H H211 N N N 0 -8.668 0.898 0.801
37 H213 H H213 N N N 0 -9.622 0.431 -0.627
38 H5 H H5 N N N 0 -0.291 0.205 2.568
39 H13 H H13 N N N 0 2.082 -2.337 -1.386
40 H12 H H12 N N N 0 3.933 -0.732 -1.328
41 H6 H H6 N N N 0 1.84 1.618 1.572
42 H7 H H7 N N N 0 3.913 2.367 0.372
43 H11 H H11 N N N 0 6.089 2.839 -0.859
44 H10 H H10 N N N 0 8.362 1.978 -1.237
45 H9 H H9 N N N 0 7.327 -1.75 0.269
46 H8 H H8 N N N 0 5.022 -1.01 0.707



7HK : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 O3 C O sing 1.45 N N
2 O1 C1 O C doub 1.21 N N
3 O3 C1 O C sing 1.34 N N
4 C1 C2 C C sing 1.51 N N
5 C2 C3 C C sing 1.51 N N
6 C3 C20 C C doub 1.38 N Y
7 C3 C4 C C sing 1.38 N Y
8 C20 C19 C C sing 1.39 N Y
9 C4 C5 C C doub 1.38 N Y
10 O2 C18 O C doub 1.22 N N
11 N4 C19 N C sing 1.39 N N
12 N4 C18 N C sing 1.32 N N
13 C19 C6 C C doub 1.39 N Y
14 C18 C17 C C sing 1.46 N N
15 C16 C17 C C doub 1.4 N Y
16 C16 C15 C C sing 1.37 N Y
17 C5 C6 C C sing 1.39 N Y
18 C17 C7 C C sing 1.41 N Y
19 C6 N1 C N sing 1.4 N N
20 C15 C9 C C doub 1.39 N Y
21 C7 N1 C N sing 1.38 N N
22 C7 C8 C C doub 1.39 N Y
23 C9 C8 C C sing 1.39 N Y
24 C9 N2 C N sing 1.39 N N
25 N2 C10 N C sing 1.39 N N
26 C11 C10 C C doub 1.4 N Y
27 C11 C12 C C sing 1.38 N Y
28 C10 C14 C C sing 1.39 N Y
29 C12 N3 C N doub 1.32 N Y
30 C14 C13 C C doub 1.38 N Y
31 N3 C13 N C sing 1.32 N Y
32 N4 H14 N H sing 0.97 N N
33 C5 H4 C H sing 1.08 N N
34 C4 H3 C H sing 1.08 N N
35 C20 H15 C H sing 1.08 N N
36 C2 H1 C H sing 1.09 N N
37 C2 H2 C H sing 1.09 N N
38 C21 H212 C H sing 1.09 N N
39 C21 H211 C H sing 1.09 N N
40 C21 H213 C H sing 1.09 N N
41 N1 H5 N H sing 0.97 N N
42 C16 H13 C H sing 1.08 N N
43 C15 H12 C H sing 1.08 N N
44 C8 H6 C H sing 1.08 N N
45 N2 H7 N H sing 0.97 N N
46 C14 H11 C H sing 1.08 N N
47 C13 H10 C H sing 1.08 N N
48 C12 H9 C H sing 1.08 N N
49 C11 H8 C H sing 1.08 N N



7HK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7HK 4ftu Open in New Window Bound ligand 1 1