Chemical Components in the PDB

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2QP : Summary

Code

2QP

One-letter code

X

Molecule name

N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-3-(furan-2-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]-6-[(4-iodophenyl)carbonylamino]hexanoic acid

Formula

C21 H24 I N3 O7

Formal charge

0

Molecular weight

557.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2
SMILES CACTVS 3.385 OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2occc2)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)CC(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2occc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O

IUPAC InChI

InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1

IUPAC InChI key

XDHPABCLBICMJM-IRXDYDNUSA-N
2QP

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-09

Last modified at

2014-05-16

Status

Released

Obsoleted

Not Assigned



2QP : Atoms of Molecule

Total Number of Atoms: 56
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAM C CAM N Y N 0 -4.888 0.55 0.027
2 CAK C CAK N Y N 0 -6.215 0.759 0.339
3 CBB C CBB N Y N 0 -7.137 -0.26 0.174
4 IAG I IAG N N N 0 -9.151 0.067 0.65
5 CAL C CAL N Y N 0 -6.734 -1.495 -0.305
6 CAN C CAN N Y N 0 -5.41 -1.717 -0.619
7 CBC C CBC N Y N 0 -4.476 -0.692 -0.461
8 CBA C CBA N N N 0 -3.056 -0.923 -0.797
9 OAD O OAD N N N 0 -2.698 -2.008 -1.212
10 NAT N NAT N N N 0 -2.157 0.07 -0.642
11 CAQ C CAQ N N N 0 -0.748 -0.159 -0.975
12 CAO C CAO N N N 0 0.052 1.117 -0.711
13 CAP C CAP N N N 0 1.523 0.878 -1.059
14 CB C CB N N N 0 2.323 2.155 -0.795
15 CA C CA S N N 0 3.794 1.916 -1.143
16 C C C N N N 0 4.56 3.206 -1.0
17 OXT O OXT N N N 0 4.221 4.273 -1.741
18 O O O N N N 0 5.479 3.28 -0.22
19 N N N N N N 0 4.354 0.913 -0.234
20 CAZ C CAZ N N N 0 5.415 0.174 -0.616
21 OAC O OAC N N N 0 5.907 0.341 -1.715
22 NAV N NAV N N N 0 5.93 -0.749 0.221
23 CBF C CBF S N N 0 7.083 -1.551 -0.194
24 CAY C CAY N N N 0 6.607 -2.743 -0.985
25 OAF O OAF N N N 0 5.426 -2.905 -1.181
26 OAB O OAB N N N 0 7.496 -3.624 -1.471
27 CAS C CAS N N N 0 7.843 -2.031 1.044
28 CBD C CBD N Y N 0 8.423 -0.844 1.768
29 CAJ C CAJ N Y N 0 7.814 -0.139 2.739
30 CAH C CAH N Y N 0 8.713 0.879 3.132
31 CAI C CAI N Y N 0 9.818 0.736 2.378
32 OAW O OAW N Y N 0 9.639 -0.313 1.558
33 H1 H H1 N N N 0 -4.17 1.346 0.156
34 H2 H H2 N N N 0 -6.536 1.72 0.712
35 H3 H H3 N N N 0 -7.458 -2.286 -0.432
36 H4 H H4 N N N 0 -5.097 -2.681 -0.992
37 H5 H H5 N N N 0 -2.442 0.936 -0.311
38 H6 H H6 N N N 0 -0.356 -0.968 -0.359
39 H7 H H7 N N N 0 -0.663 -0.431 -2.028
40 H8 H H8 N N N 0 -0.34 1.926 -1.328
41 H9 H H9 N N N 0 -0.033 1.389 0.341
42 H10 H H10 N N N 0 1.915 0.069 -0.442
43 H11 H H11 N N N 0 1.608 0.607 -2.111
44 H12 H H12 N N N 0 1.931 2.964 -1.412
45 H13 H H13 N N N 0 2.238 2.426 0.257
46 H17 H H17 N N N 0 5.537 -0.882 1.098
47 H14 H H14 N N N 0 3.871 1.559 -2.17
48 H15 H H15 N N N 0 4.742 5.078 -1.615
49 H16 H H16 N N N 0 3.961 0.78 0.643
50 H18 H H18 N N N 0 7.744 -0.945 -0.814
51 H19 H H19 N N N 0 7.143 -4.372 -1.971
52 H20 H H20 N N N 0 7.159 -2.562 1.706
53 H21 H H21 N N N 0 8.648 -2.7 0.74
54 H22 H H22 N N N 0 6.827 -0.317 3.14
55 H23 H H23 N N N 0 8.545 1.628 3.892
56 H24 H H24 N N N 0 10.701 1.354 2.429



2QP : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAF CAY O C doub 1.21 N N
2 CAI OAW C O sing 1.34 N Y
3 CAI CAH C C doub 1.35 N Y
4 OAW CBD O C sing 1.34 N Y
5 CAY OAB C O sing 1.34 N N
6 CAY CBF C C sing 1.51 N N
7 CAH CAJ C C sing 1.41 N Y
8 CBD CAJ C C doub 1.35 N Y
9 CBD CAS C C sing 1.51 N N
10 CAS CBF C C sing 1.53 N N
11 CBF NAV C N sing 1.46 N N
12 OAC CAZ O C doub 1.22 N N
13 NAV CAZ N C sing 1.35 N N
14 CAO CAP C C sing 1.53 N N
15 CAO CAQ C C sing 1.53 N N
16 CAZ N C N sing 1.35 N N
17 CB CAP C C sing 1.53 N N
18 CB CA C C sing 1.53 N N
19 CAQ NAT C N sing 1.47 N N
20 NAT CBA N C sing 1.35 N N
21 N CA N C sing 1.46 N N
22 OAD CBA O C doub 1.22 N N
23 CA C C C sing 1.51 N N
24 CBA CBC C C sing 1.48 N N
25 C O C O doub 1.21 N N
26 C OXT C O sing 1.34 N N
27 CBC CAN C C doub 1.4 N Y
28 CBC CAM C C sing 1.4 N Y
29 CAN CAL C C sing 1.38 N Y
30 CAM CAK C C doub 1.38 N Y
31 CAL CBB C C doub 1.38 N Y
32 CAK CBB C C sing 1.38 N Y
33 CBB IAG C I sing 2.1 N N
34 CAM H1 C H sing 1.08 N N
35 CAK H2 C H sing 1.08 N N
36 CAL H3 C H sing 1.08 N N
37 CAN H4 C H sing 1.08 N N
38 NAT H5 N H sing 0.97 N N
39 CAQ H6 C H sing 1.09 N N
40 CAQ H7 C H sing 1.09 N N
41 CAO H8 C H sing 1.09 N N
42 CAO H9 C H sing 1.09 N N
43 CAP H10 C H sing 1.09 N N
44 CAP H11 C H sing 1.09 N N
45 CB H12 C H sing 1.09 N N
46 CB H13 C H sing 1.09 N N
47 CA H14 C H sing 1.09 N N
48 OXT H15 O H sing 0.97 N N
49 N H16 N H sing 0.97 N N
50 NAV H17 N H sing 0.97 N N
51 CBF H18 C H sing 1.09 N N
52 OAB H19 O H sing 0.97 N N
53 CAS H20 C H sing 1.09 N N
54 CAS H21 C H sing 1.09 N N
55 CAJ H22 C H sing 1.08 N N
56 CAH H23 C H sing 1.08 N N
57 CAI H24 C H sing 1.08 N N



2QP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2QP 4oc3 Open in New Window Bound ligand 1 1