Chemical Components in the PDB

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OHV : Summary

Code

OHV

One-letter code

X

Molecule name

benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[4-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]carbamate

Formula

C16 H21 N3 O3

Formal charge

0

Molecular weight

303.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCc1ncc(CO)n1)NC(=O)OCc2ccccc2
SMILES CACTVS 3.385 OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO
Canonical SMILES CACTVS 3.385 OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO

IUPAC InChI

InChI=1S/C16H21N3O3/c20-11-14-10-18-15(19-14)8-4-5-9-17-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10,20H,4-5,8-9,11-12H2,(H,17,21)(H,18,19)

IUPAC InChI key

NIZFBMMWDHTIBI-UHFFFAOYSA-N
OHV

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-25

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned



OHV : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 -0.043 0.45 -0.069
2 C15 C C2 N Y N 0 6.03 0.305 -0.186
3 C17 C C3 N Y N 0 7.849 -0.259 1.265
4 C20 C C4 N Y N 0 6.595 -0.458 -1.191
5 O01 O O1 N N N 0 -9.203 0.582 -0.468
6 C02 C C5 N N N 0 -8.334 -0.502 -0.803
7 C03 C C6 N Y N 0 -6.983 -0.275 -0.174
8 C04 C C7 N Y N 0 -6.62 0.77 0.594
9 N05 N N1 N Y N 0 -5.342 0.593 0.958
10 C06 C C8 N Y N 0 -4.898 -0.522 0.445
11 C07 C C9 N N N 0 -3.509 -1.079 0.621
12 C08 C C10 N N N 0 -2.481 -0.032 0.187
13 C09 C C11 N N N 0 -1.071 -0.597 0.366
14 N11 N N2 N N N 0 1.307 -0.091 0.102
15 C12 C C12 N N N 0 2.38 0.659 -0.219
16 O13 O O2 N N N 0 3.621 0.162 -0.062
17 C14 C C13 N N N 0 4.729 1.026 -0.428
18 C16 C C14 N Y N 0 6.655 0.402 1.043
19 C18 C C15 N Y N 0 8.416 -1.018 0.259
20 C19 C C16 N Y N 0 7.788 -1.119 -0.969
21 O21 O O3 N N N 0 2.226 1.785 -0.65
22 N22 N N3 N Y N 0 -5.891 -1.095 -0.268
23 H1 H H1 N N N 0 -0.203 0.703 -1.117
24 H2 H H2 N N N 0 -0.156 1.345 0.542
25 H3 H H3 N N N 0 8.34 -0.18 2.224
26 H4 H H4 N N N 0 6.104 -0.537 -2.149
27 H5 H H5 N N N 0 -10.092 0.503 -0.84
28 H6 H H6 N N N 0 -8.757 -1.435 -0.43
29 H7 H H7 N N N 0 -8.226 -0.559 -1.886
30 H8 H H8 N N N 0 -7.249 1.604 0.868
31 H10 H H10 N N N 0 -3.349 -1.332 1.669
32 H11 H H11 N N N 0 -3.396 -1.974 0.01
33 H12 H H12 N N N 0 -2.641 0.221 -0.861
34 H13 H H13 N N N 0 -2.594 0.863 0.798
35 H14 H H14 N N N 0 -0.958 -1.493 -0.246
36 H15 H H15 N N N 0 -0.911 -0.85 1.414
37 H16 H H16 N N N 0 1.43 -0.99 0.447
38 H17 H H17 N N N 0 4.698 1.933 0.177
39 H18 H H18 N N N 0 4.65 1.29 -1.483
40 H19 H H19 N N N 0 6.212 0.995 1.829
41 H20 H H20 N N N 0 9.349 -1.534 0.432
42 H21 H H21 N N N 0 8.231 -1.712 -1.755
43 H22 H H22 N N N 0 -5.841 -1.934 -0.754



OHV : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N05 C04 N C sing 1.34 N Y
2 N05 C06 N C doub 1.31 N Y
3 C04 C03 C C doub 1.35 N Y
4 C08 C09 C C sing 1.53 N N
5 C08 C07 C C sing 1.53 N N
6 C09 C10 C C sing 1.53 N N
7 C06 C07 C C sing 1.51 N N
8 C06 N22 C N sing 1.35 N Y
9 N11 C10 N C sing 1.46 N N
10 N11 C12 N C sing 1.35 N N
11 O01 C02 O C sing 1.43 N N
12 C03 N22 C N sing 1.37 N Y
13 C03 C02 C C sing 1.51 N N
14 C17 C18 C C doub 1.38 N Y
15 C17 C16 C C sing 1.38 N Y
16 O13 C12 O C sing 1.35 N N
17 O13 C14 O C sing 1.45 N N
18 C18 C19 C C sing 1.38 N Y
19 C12 O21 C O doub 1.22 N N
20 C16 C15 C C doub 1.38 N Y
21 C19 C20 C C doub 1.38 N Y
22 C20 C15 C C sing 1.38 N Y
23 C15 C14 C C sing 1.51 N N
24 C10 H1 C H sing 1.09 N N
25 C10 H2 C H sing 1.09 N N
26 C17 H3 C H sing 1.08 N N
27 C20 H4 C H sing 1.08 N N
28 O01 H5 O H sing 0.97 N N
29 C02 H6 C H sing 1.09 N N
30 C02 H7 C H sing 1.09 N N
31 C04 H8 C H sing 1.08 N N
32 C07 H10 C H sing 1.09 N N
33 C07 H11 C H sing 1.09 N N
34 C08 H12 C H sing 1.09 N N
35 C08 H13 C H sing 1.09 N N
36 C09 H14 C H sing 1.09 N N
37 C09 H15 C H sing 1.09 N N
38 N11 H16 N H sing 0.97 N N
39 C14 H17 C H sing 1.09 N N
40 C14 H18 C H sing 1.09 N N
41 C16 H19 C H sing 1.08 N N
42 C18 H20 C H sing 1.08 N N
43 C19 H21 C H sing 1.08 N N
44 N22 H22 N H sing 0.97 N N



OHV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
OHV 6pg5 Open in New Window Bound ligand 1 1