Chemical Components in the PDB

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1GE : Summary

Code

1GE

One-letter code

X

Molecule name

2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid
OpenEye OEToolkits 1.7.6 4-[2-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-4-methoxy-5-oxidanyl-phenyl]benzoic acid

Formula

C31 H27 N3 O4

Formal charge

0

Molecular weight

505.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)c2cc(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4ccccc4CC56
SMILES CACTVS 3.370 COc1cc([CH]2Nc3ccc(cc3[CH]4[CH]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 COc1cc(c(cc1O)c2ccc(cc2)C(=O)O)C3C4Cc5ccccc5C4c6cc(ccc6N3)C(=N)N
Canonical SMILES CACTVS 3.370 COc1cc([C@@H]2Nc3ccc(cc3[C@@H]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1ccc2c(c1)[C@H]3c4ccccc4C[C@H]3[C@@H](N2)c5cc(c(cc5c6ccc(cc6)C(=O)O)O)OC)/N

IUPAC InChI

InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1

IUPAC InChI key

UZOHOGNUODEPEP-USOMCTOXSA-N
1GE

wwPDB Information

Atom count

65 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-25

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned



1GE : Atoms of Molecule

Total Number of Atoms: 65
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 4.568 0.4 -0.5
2 C2 C C2 N Y N 0 4.404 -0.256 -1.722
3 C3 C C3 N Y N 0 3.137 -0.523 -2.186
4 C4 C C4 N Y N 0 2.021 -0.141 -1.442
5 C5 C C5 N Y N 0 2.175 0.508 -0.227
6 C6 C C6 N Y N 0 3.45 0.779 0.241
7 C10 C C10 N N N 0 5.926 0.687 0.01
8 N11 N N11 N N N 0 6.077 1.295 1.153
9 N12 N N12 N N N 0 7.031 0.312 -0.723
10 N13 N N13 N N N 0 0.753 -0.417 -1.941
11 C14 C C14 R N N 0 -0.418 -0.339 -1.083
12 C15 C C15 R N N 0 -0.339 0.791 -0.092
13 C16 C C16 R N N 0 1.007 0.934 0.617
14 C17 C C17 N N N 0 -0.526 2.162 -0.776
15 C18 C C18 N Y N 0 0.248 3.119 0.09
16 C19 C C19 N Y N 0 1.131 2.411 0.9
17 C24 C C24 N Y N 0 0.168 4.501 0.149
18 C25 C C25 N Y N 0 1.004 5.144 1.052
19 C26 C C26 N Y N 0 1.877 4.442 1.857
20 C27 C C27 N Y N 0 1.962 3.057 1.8
21 C32 C C32 N Y N 0 -0.556 -1.637 -0.33
22 C34 C C34 N Y N 0 -1.788 -2.001 0.212
23 C35 C C35 N Y N 0 -1.914 -3.203 0.908
24 C36 C C36 N Y N 0 -0.816 -4.03 1.059
25 C37 C C37 N Y N 0 0.413 -3.661 0.515
26 C38 C C38 N Y N 0 0.535 -2.468 -0.181
27 C41 C C41 N Y N 0 -2.962 -1.112 0.049
28 C42 C C42 N Y N 0 -3.382 -0.738 -1.229
29 C43 C C43 N Y N 0 -4.472 0.087 -1.382
30 C44 C C44 N Y N 0 -5.16 0.552 -0.257
31 C45 C C45 N Y N 0 -4.739 0.177 1.022
32 C46 C C46 N Y N 0 -3.651 -0.653 1.172
33 C51 C C51 N N N 0 -6.328 1.438 -0.42
34 O52 O O52 N N N 0 -6.991 1.885 0.665
35 O53 O O53 N N N 0 -6.693 1.764 -1.532
36 O54 O O54 N N N 0 1.492 -4.474 0.664
37 C55 C C55 N N N 0 2.721 -4.034 0.082
38 O59 O O59 N N N 0 -0.935 -5.202 1.737
39 H1 H H1 N N N 0 5.268 -0.552 -2.299
40 H2 H H2 N N N 0 3.005 -1.03 -3.131
41 H3 H H3 N N N 0 3.578 1.283 1.187
42 H4 H H4 N N N 0 6.968 1.483 1.488
43 H5 H H5 N N N 0 6.918 -0.14 -1.574
44 H6 H H6 N N N 0 7.922 0.501 -0.388
45 H7 H H7 N N N 0 0.649 -0.664 -2.873
46 H11 H H11 N N N 0 -0.115 2.144 -1.785
47 H8 H H8 N N N 0 -1.302 -0.2 -1.705
48 H9 H H9 N N N 0 -1.114 0.661 0.663
49 H10 H H10 N N N 0 0.997 0.369 1.549
50 H12 H H12 N N N 0 -1.581 2.436 -0.798
51 H13 H H13 N N N 0 -0.515 5.054 -0.479
52 H14 H H14 N N N 0 0.971 6.221 1.127
53 H15 H H15 N N N 0 2.51 4.982 2.546
54 H16 H H16 N N N 0 2.646 2.508 2.43
55 H17 H H17 N N N 0 -2.867 -3.488 1.329
56 H18 H H18 N N N 0 1.489 -2.185 -0.601
57 H19 H H19 N N N 0 -2.85 -1.097 -2.098
58 H20 H H20 N N N 0 -4.796 0.377 -2.371
59 H21 H H21 N N N 0 -5.269 0.535 1.892
60 H22 H H22 N N N 0 -3.326 -0.943 2.16
61 H23 H H23 N N N 0 -7.75 2.463 0.508
62 H24 H H24 N N N 0 3.01 -3.08 0.522
63 H25 H H25 N N N 0 3.499 -4.773 0.274
64 H27 H H27 N N N 0 -1.178 -5.955 1.182
65 H26 H H26 N N N 0 2.591 -3.914 -0.994



1GE : Chemical Bonds

Total Number of Bonds: 70
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O59 C36 O C sing 1.36 N N
2 C36 C35 C C doub 1.38 N Y
3 C36 C37 C C sing 1.39 N Y
4 O54 C37 O C sing 1.36 N N
5 O54 C55 O C sing 1.43 N N
6 C35 C34 C C sing 1.39 N Y
7 C37 C38 C C doub 1.39 N Y
8 O53 C51 O C doub 1.21 N N
9 C46 C45 C C doub 1.38 N Y
10 C46 C41 C C sing 1.4 N Y
11 C45 C44 C C sing 1.4 N Y
12 C34 C41 C C sing 1.48 N N
13 C34 C32 C C doub 1.39 N Y
14 C41 C42 C C doub 1.4 N Y
15 C44 C51 C C sing 1.48 N N
16 C44 C43 C C doub 1.4 N Y
17 C51 O52 C O sing 1.35 N N
18 C38 C32 C C sing 1.38 N Y
19 C42 C43 C C sing 1.38 N Y
20 C32 C14 C C sing 1.51 N N
21 N13 C14 N C sing 1.45 N N
22 N13 C4 N C sing 1.39 N N
23 C14 C15 C C sing 1.51 N N
24 C3 C4 C C doub 1.39 N Y
25 C3 C2 C C sing 1.38 N Y
26 C4 C5 C C sing 1.39 N Y
27 C15 C17 C C sing 1.54 N N
28 C15 C16 C C sing 1.53 N N
29 C17 C18 C C sing 1.5 N N
30 C2 C1 C C doub 1.4 N Y
31 C5 C16 C C sing 1.5 N N
32 C5 C6 C C doub 1.38 N Y
33 C16 C19 C C sing 1.51 N N
34 C18 C24 C C doub 1.39 N Y
35 C18 C19 C C sing 1.39 N Y
36 C24 C25 C C sing 1.39 N Y
37 C19 C27 C C doub 1.38 N Y
38 C1 C6 C C sing 1.39 N Y
39 C1 C10 C C sing 1.48 N N
40 C25 C26 C C doub 1.38 N Y
41 C27 C26 C C sing 1.39 N Y
42 N11 C10 N C doub 1.3 N N
43 C10 N12 C N sing 1.38 N N
44 C2 H1 C H sing 1.08 N N
45 C3 H2 C H sing 1.08 N N
46 C6 H3 C H sing 1.08 N N
47 N11 H4 N H sing 0.97 N N
48 N12 H5 N H sing 0.97 N N
49 N12 H6 N H sing 0.97 N N
50 N13 H7 N H sing 0.97 N N
51 C14 H8 C H sing 1.09 N N
52 C15 H9 C H sing 1.09 N N
53 C16 H10 C H sing 1.09 N N
54 C17 H11 C H sing 1.09 N N
55 C17 H12 C H sing 1.09 N N
56 C24 H13 C H sing 1.08 N N
57 C25 H14 C H sing 1.08 N N
58 C26 H15 C H sing 1.08 N N
59 C27 H16 C H sing 1.08 N N
60 C35 H17 C H sing 1.08 N N
61 C38 H18 C H sing 1.08 N N
62 C42 H19 C H sing 1.08 N N
63 C43 H20 C H sing 1.08 N N
64 C45 H21 C H sing 1.08 N N
65 C46 H22 C H sing 1.08 N N
66 O52 H23 O H sing 0.97 N N
67 C55 H24 C H sing 1.09 N N
68 C55 H25 C H sing 1.09 N N
69 C55 H26 C H sing 1.09 N N
70 O59 H27 O H sing 0.97 N N



1GE : Used in PDB Entries

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