Chemical Components in the PDB

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O7J : Summary

Code

O7J

One-letter code

X

Molecule name

N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]pentanedioic acid

Formula

C15 H22 N4 O8

Formal charge

0

Molecular weight

386.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C(CCNC(C(O)=O)Cc1cncn1)NC(CCC(O)=O)C(O)=O)=O
SMILES CACTVS 3.385 OC(=O)CC[CH](N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CC[C@H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9-,10-,11-/m0/s1

IUPAC InChI key

RLSXUJSGKUUKFH-DCAQKATOSA-N
O7J

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-17

Last modified at

2019-10-25

Status

Released

Obsoleted

Not Assigned



O7J : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O10 O O1 N N N 0 1.678 2.467 3.175
2 C13 C C1 S N N 0 2.629 0.846 -0.736
3 C14 C C2 N N N 0 3.588 -0.271 -1.153
4 C16 C C3 N N N 0 5.317 -1.853 -0.342
5 C02 C C4 N N N 0 -4.101 1.822 -0.64
6 C04 C C5 S N N 0 -3.547 0.45 -0.357
7 C06 C C6 N N N 0 -1.267 0.903 0.319
8 C09 C C9 N N N 0 1.978 1.548 2.244
9 C07 C C7 N N N 0 -0.322 0.968 1.521
10 C08 C C8 S N N 0 1.078 1.364 1.049
11 C15 C C10 N N N 0 4.373 -0.753 0.069
12 C19 C C11 N N N 0 1.946 1.404 -1.958
13 C22 C C12 N N N 0 -4.694 -0.501 -0.009
14 C23 C C13 N Y N 0 -4.155 -1.899 0.153
15 C24 C C14 N Y N 0 -3.618 -2.428 1.269
16 C26 C C15 N Y N 0 -3.561 -3.969 -0.241
17 N05 N N1 N N N 0 -2.611 0.522 0.773
18 N12 N N2 N N N 0 1.621 0.306 0.185
19 N25 N N3 N Y N 0 -3.263 -3.693 0.999
20 N27 N N4 N Y N 0 -4.124 -2.878 -0.804
21 O01 O O2 N N N 0 -4.982 1.998 -1.637
22 O03 O O3 N N N 0 -3.752 2.765 0.031
23 O20 O O7 N N N 0 0.742 1.357 -2.052
24 O11 O O4 N N N 0 2.969 0.868 2.364
25 O17 O O5 N N N 0 5.358 -2.215 -1.494
26 O18 O O6 N N N 0 6.112 -2.431 0.572
27 O21 O O8 N N N 0 2.675 1.953 -2.943
28 H1 H H1 N N N 0 2.285 2.548 3.923
29 H131 H H2 N N N 0 3.189 1.638 -0.239
30 H141 H H3 N N N 0 3.019 -1.102 -1.57
31 H142 H H4 N N N 0 4.281 0.107 -1.905
32 H041 H H5 N N N 0 -3.024 0.08 -1.239
33 H061 H H6 N N N 0 -1.309 1.879 -0.163
34 H062 H H7 N N N 0 -0.9 0.162 -0.391
35 H072 H H8 N N N 0 -0.689 1.709 2.232
36 H071 H H9 N N N 0 -0.281 -0.009 2.004
37 H222 H H13 N N N 0 -5.161 -0.181 0.922
38 H081 H H10 N N N 0 1.022 2.297 0.489
39 H151 H H11 N N N 0 4.942 0.078 0.485
40 H152 H H12 N N N 0 3.679 -1.131 0.82
41 H221 H H14 N N N 0 -5.433 -0.487 -0.81
42 H241 H H15 N N N 0 -3.493 -1.922 2.215
43 H271 H H22 N N N 0 -4.443 -2.8 -1.717
44 H261 H H16 N N N 0 -3.389 -4.914 -0.735
45 H2 H H17 N N N 0 -2.947 1.158 1.48
46 H121 H H19 N N N 0 2.0 -0.45 0.735
47 H5 H H23 N N N 0 -5.309 2.897 -1.78
48 H6 H H24 N N N 0 6.701 -3.132 0.261
49 H7 H H25 N N N 0 2.192 2.297 -3.707



O7J : 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 N27 C26 N C sing 1.35 N Y
2 N27 C23 N C sing 1.37 N Y
3 C26 N25 C N doub 1.3 N Y
4 O03 C02 O C doub 1.21 N N
5 C22 C23 C C sing 1.51 N N
6 C22 C04 C C sing 1.53 N N
7 C23 C24 C C doub 1.35 N Y
8 C02 O01 C O sing 1.34 N N
9 C02 C04 C C sing 1.51 N N
10 N25 C24 N C sing 1.34 N Y
11 C04 N05 C N sing 1.47 N N
12 N05 C06 N C sing 1.47 N N
13 C06 C07 C C sing 1.53 N N
14 O20 C19 O C doub 1.21 N N
15 O17 C16 O C doub 1.21 N N
16 C07 C08 C C sing 1.53 N N
17 C15 C16 C C sing 1.51 N N
18 C15 C14 C C sing 1.53 N N
19 C16 O18 C O sing 1.34 N N
20 N12 C08 N C sing 1.47 N N
21 N12 C13 N C sing 1.47 N N
22 C19 O21 C O sing 1.34 N N
23 C19 C13 C C sing 1.51 N N
24 C08 C09 C C sing 1.51 N N
25 C13 C14 C C sing 1.53 N N
26 C09 O11 C O doub 1.21 N N
27 C09 O10 C O sing 1.34 N N
28 O10 H1 O H sing 0.97 N N
29 C13 H131 C H sing 1.09 N N
30 C14 H141 C H sing 1.09 N N
31 C14 H142 C H sing 1.09 N N
32 C04 H041 C H sing 1.09 N N
33 C06 H061 C H sing 1.09 N N
34 C06 H062 C H sing 1.09 N N
35 C07 H072 C H sing 1.09 N N
36 C07 H071 C H sing 1.09 N N
37 C08 H081 C H sing 1.09 N N
38 C15 H151 C H sing 1.09 N N
39 C15 H152 C H sing 1.09 N N
40 C22 H222 C H sing 1.09 N N
41 C22 H221 C H sing 1.09 N N
42 C24 H241 C H sing 1.08 N N
43 C26 H261 C H sing 1.08 N N
44 N05 H2 N H sing 1.01 N N
45 N12 H121 N H sing 1.01 N N
46 N27 H271 N H sing 0.97 N N
47 O01 H5 O H sing 0.97 N N
48 O18 H6 O H sing 0.97 N N
49 O21 H7 O H sing 0.97 N N



O7J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O7J 6pbp Open in New Window Bound ligand 2 1