Chemical Components in the PDB

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1T7 : Summary

Code

1T7

One-letter code

X

Molecule name

3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
OpenEye OEToolkits 1.7.6 2-[3-azanyl-5-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]phenyl]benzoic acid

Formula

C29 H26 N4 O2

Formal charge

0

Molecular weight

462.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)C5
SMILES CACTVS 3.385 NC(=N)c1ccc2N[CH](C[CH](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2CC(Nc3c2cc(cc3)C(=N)N)c4cc(cc(c4)N)c5ccccc5C(=O)O
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc2N[C@@H](C[C@H](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1ccc2c(c1)[C@H](C[C@H](N2)c3cc(cc(c3)N)c4ccccc4C(=O)O)c5ccccc5)/N

IUPAC InChI

InChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1

IUPAC InChI key

XUJJWQQLMFLJKO-SQHAQQRYSA-N
1T7

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-04

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned



1T7 : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -4.745 0.77 0.472
2 C2 C C2 N Y N 0 -4.759 2.072 0.963
3 C3 C C3 N Y N 0 -5.865 2.542 1.643
4 C4 C C4 N Y N 0 -6.965 1.725 1.842
5 C5 C C5 N Y N 0 -6.971 0.432 1.363
6 C6 C C6 N Y N 0 -5.864 -0.059 0.668
7 C7 C C7 N Y N 0 2.971 -0.383 0.507
8 C8 C C8 N Y N 0 2.237 -1.53 0.231
9 N9 N N9 N N N 0 0.863 -1.46 0.0
10 C10 C C10 S N N 0 0.145 -0.225 0.341
11 C11 C C11 N N N 0 0.98 0.958 -0.167
12 C12 C C12 R N N 0 2.317 0.972 0.574
13 C13 C C13 N Y N 0 4.965 -1.719 0.679
14 C14 C C14 N Y N 0 4.224 -2.868 0.398
15 C15 C C15 N Y N 0 2.868 -2.77 0.179
16 C16 C C16 N Y N 0 4.33 -0.478 0.732
17 C17 C C17 N N N 0 6.42 -1.817 0.921
18 N18 N N18 N N N 0 7.047 -3.043 0.869
19 N19 N N19 N N N 0 7.111 -0.743 1.183
20 C20 C C20 N Y N 0 3.228 1.997 -0.05
21 C21 C C21 N Y N 0 -1.206 -0.219 -0.327
22 C22 C C22 N Y N 0 -2.309 0.255 0.356
23 C23 C C23 N Y N 0 -3.56 0.262 -0.259
24 C24 C C24 N Y N 0 -3.694 -0.211 -1.563
25 C25 C C25 N Y N 0 -2.581 -0.686 -2.241
26 C26 C C26 N Y N 0 -1.337 -0.683 -1.622
27 C27 C C27 N Y N 0 3.687 3.063 0.701
28 C28 C C28 N Y N 0 4.523 4.003 0.129
29 C29 C C29 N Y N 0 4.901 3.877 -1.195
30 C30 C C30 N Y N 0 4.443 2.81 -1.946
31 C31 C C31 N Y N 0 3.611 1.868 -1.372
32 N32 N N32 N N N 0 -2.71 -1.162 -3.548
33 C33 C C33 N N N 0 -5.864 -1.441 0.153
34 O34 O O34 N N N 0 -6.981 -2.191 0.236
35 O35 O O35 N N N 0 -4.858 -1.903 -0.346
36 H36 H H36 N N N 0 -3.905 2.715 0.812
37 H37 H H37 N N N 0 -5.871 3.553 2.023
38 H38 H H38 N N N 0 -7.825 2.103 2.376
39 H39 H H39 N N N 0 -7.832 -0.2 1.522
40 H40 H H40 N N N 0 0.388 -2.216 -0.38
41 H41 H H41 N N N 0 0.024 -0.154 1.421
42 H42 H H42 N N N 0 1.157 0.848 -1.237
43 H43 H H43 N N N 0 0.447 1.89 0.023
44 H44 H H44 N N N 0 2.142 1.237 1.617
45 H45 H H45 N N N 0 4.711 -3.831 0.357
46 H46 H H46 N N N 0 2.292 -3.659 -0.034
47 H47 H H47 N N N 0 4.903 0.411 0.949
48 H48 H H48 N N N 0 6.532 -3.842 0.673
49 H50 H H50 N N N 0 8.066 -0.807 1.342
50 H51 H H51 N N N 0 -2.202 0.621 1.366
51 H52 H H52 N N N 0 -4.662 -0.213 -2.043
52 H53 H H53 N N N 0 -0.471 -1.053 -2.151
53 H54 H H54 N N N 0 3.392 3.162 1.735
54 H55 H H55 N N N 0 4.881 4.836 0.715
55 H56 H H56 N N N 0 5.554 4.611 -1.643
56 H57 H H57 N N N 0 4.738 2.712 -2.98
57 H58 H H58 N N N 0 3.256 1.033 -1.958
58 H60 H H60 N N N 0 -3.578 -1.16 -3.982
59 H59 H H59 N N N 0 -1.932 -1.494 -4.023
60 H61 H H61 N N N 0 -6.932 -3.091 -0.115
61 H49 H H49 N N N 0 8.001 -3.108 1.027



1T7 : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O35 C33 O C doub 1.21 N N
2 N32 C25 N C sing 1.4 N N
3 C33 C6 C C sing 1.47 N N
4 C33 O34 C O sing 1.35 N N
5 C5 C4 C C doub 1.38 N Y
6 C5 C6 C C sing 1.4 N Y
7 C4 C3 C C sing 1.38 N Y
8 C24 C25 C C doub 1.39 N Y
9 C24 C23 C C sing 1.39 N Y
10 C6 C1 C C doub 1.41 N Y
11 C3 C2 C C doub 1.38 N Y
12 C25 C26 C C sing 1.39 N Y
13 C1 C2 C C sing 1.39 N Y
14 C1 C23 C C sing 1.48 N N
15 C23 C22 C C doub 1.39 N Y
16 C26 C21 C C doub 1.38 N Y
17 C22 C21 C C sing 1.38 N Y
18 C21 C10 C C sing 1.51 N N
19 N9 C10 N C sing 1.47 N N
20 N9 C8 N C sing 1.4 N N
21 C10 C11 C C sing 1.53 N N
22 C15 C8 C C doub 1.39 N Y
23 C15 C14 C C sing 1.38 N Y
24 C8 C7 C C sing 1.39 N Y
25 C11 C12 C C sing 1.53 N N
26 C14 C13 C C doub 1.4 N Y
27 C7 C12 C C sing 1.51 N N
28 C7 C16 C C doub 1.38 N Y
29 C12 C20 C C sing 1.51 N N
30 C13 C16 C C sing 1.4 N Y
31 C13 C17 C C sing 1.48 N N
32 C20 C27 C C doub 1.38 N Y
33 C20 C31 C C sing 1.38 N Y
34 C27 C28 C C sing 1.38 N Y
35 N18 C17 N C sing 1.38 N N
36 C31 C30 C C doub 1.38 N Y
37 C17 N19 C N doub 1.3 N N
38 C28 C29 C C doub 1.38 N Y
39 C30 C29 C C sing 1.38 N Y
40 C2 H36 C H sing 1.08 N N
41 C3 H37 C H sing 1.08 N N
42 C4 H38 C H sing 1.08 N N
43 C5 H39 C H sing 1.08 N N
44 N9 H40 N H sing 0.97 N N
45 C10 H41 C H sing 1.09 N N
46 C11 H42 C H sing 1.09 N N
47 C11 H43 C H sing 1.09 N N
48 C12 H44 C H sing 1.09 N N
49 C14 H45 C H sing 1.08 N N
50 C15 H46 C H sing 1.08 N N
51 C16 H47 C H sing 1.08 N N
52 N18 H48 N H sing 0.97 N N
53 N19 H50 N H sing 0.97 N N
54 C22 H51 C H sing 1.08 N N
55 C24 H52 C H sing 1.08 N N
56 C26 H53 C H sing 1.08 N N
57 C27 H54 C H sing 1.08 N N
58 C28 H55 C H sing 1.08 N N
59 C29 H56 C H sing 1.08 N N
60 C30 H57 C H sing 1.08 N N
61 C31 H58 C H sing 1.08 N N
62 N32 H60 N H sing 0.97 N N
63 N32 H59 N H sing 0.97 N N
64 O34 H61 O H sing 0.97 N N
65 N18 H49 N H sing 0.97 N N



1T7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1T7 4na9 Open in New Window Bound ligand 1 1