Chemical Components in the PDB

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VMC : Summary

Code

VMC

One-letter code

X

Molecule name

2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol
OpenEye OEToolkits 2.0.7 2-methoxy-4-[3-[2-[(2~{S})-1-methylpyrrolidin-2-yl]ethyl]-5-phenyl-imidazol-4-yl]phenol

Formula

C23 H27 N3 O2

Formal charge

0

Molecular weight

377.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1c(OC)cc(cc1)c2n(cnc2c3ccccc3)CCC4N(CCC4)C
SMILES CACTVS 3.385 COc1cc(ccc1O)c2n(CC[CH]3CCCN3C)cnc2c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CN1CCCC1CCn2cnc(c2c3ccc(c(c3)OC)O)c4ccccc4
Canonical SMILES CACTVS 3.385 COc1cc(ccc1O)c2n(CC[C@@H]3CCCN3C)cnc2c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC[C@H]1CCn2cnc(c2c3ccc(c(c3)OC)O)c4ccccc4

IUPAC InChI

InChI=1S/C23H27N3O2/c1-25-13-6-9-19(25)12-14-26-16-24-22(17-7-4-3-5-8-17)23(26)18-10-11-20(27)21(15-18)28-2/h3-5,7-8,10-11,15-16,19,27H,6,9,12-14H2,1-2H3/t19-/m0/s1

IUPAC InChI key

YGPHAIXUDLLWHC-IBGZPJMESA-N
VMC

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-06

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned



VMC : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O26 O O1 N N N 0 0.252 4.374 -0.68
2 C22 C C1 N Y N 0 0.312 3.037 -0.439
3 C21 C C2 N Y N 0 -0.564 2.178 -1.085
4 C20 C C3 N Y N 0 -0.507 0.821 -0.843
5 C23 C C4 N Y N 0 1.258 2.534 0.452
6 O27 O O2 N N N 0 2.119 3.379 1.079
7 C28 C C5 N N N 0 3.062 2.794 1.98
8 C24 C C6 N Y N 0 1.32 1.175 0.699
9 C19 C C7 N Y N 0 0.434 0.31 0.053
10 C9 C C8 N Y N 0 0.495 -1.143 0.313
11 C10 C C9 N Y N 0 1.596 -1.966 0.164
12 C13 C C10 N Y N 0 2.944 -1.553 -0.29
13 C18 C C11 N Y N 0 3.084 -0.547 -1.245
14 C17 C C12 N Y N 0 4.343 -0.167 -1.664
15 C16 C C13 N Y N 0 5.465 -0.781 -1.138
16 C15 C C14 N Y N 0 5.333 -1.781 -0.19
17 C14 C C15 N Y N 0 4.08 -2.165 0.241
18 N11 N N1 N Y N 0 1.218 -3.212 0.507
19 C12 C C16 N Y N 0 -0.038 -3.208 0.855
20 N8 N N2 N Y N 0 -0.528 -1.946 0.758
21 C7 C C17 N N N 0 -1.896 -1.52 1.065
22 C6 C C18 N N N 0 -2.775 -1.693 -0.175
23 C3 C C19 S N N 0 -4.175 -1.146 0.112
24 N2 N N3 N N N 0 -4.114 0.315 0.303
25 C25 C C20 N N N 0 -4.578 0.69 1.645
26 C4 C C21 N N N 0 -5.1 -1.411 -1.095
27 C5 C C22 N N N 0 -5.959 -0.121 -1.166
28 C1 C C23 N N N 0 -4.936 0.961 -0.742
29 H1 H H1 N N N 0 0.811 4.667 -1.414
30 H2 H H2 N N N 0 -1.292 2.572 -1.778
31 H3 H H3 N N N 0 -1.191 0.154 -1.347
32 H4 H H4 N N N 0 3.686 3.576 2.411
33 H5 H H5 N N N 0 2.529 2.274 2.776
34 H6 H H6 N N N 0 3.689 2.085 1.439
35 H7 H H7 N N N 0 2.052 0.783 1.389
36 H8 H H8 N N N 0 2.209 -0.066 -1.657
37 H9 H H9 N N N 0 4.452 0.612 -2.404
38 H10 H H10 N N N 0 6.448 -0.48 -1.468
39 H11 H H11 N N N 0 6.212 -2.257 0.217
40 H12 H H12 N N N 0 3.978 -2.942 0.985
41 H13 H H13 N N N 0 -0.599 -4.072 1.177
42 H14 H H14 N N N 0 -2.292 -2.128 1.878
43 H15 H H15 N N N 0 -1.891 -0.472 1.364
44 H16 H H16 N N N 0 -2.336 -1.147 -1.01
45 H17 H H17 N N N 0 -2.843 -2.751 -0.428
46 H18 H H18 N N N 0 -4.582 -1.62 1.005
47 H20 H H20 N N N 0 -3.946 0.213 2.395
48 H21 H H21 N N N 0 -4.522 1.773 1.76
49 H22 H H22 N N N 0 -5.609 0.363 1.778
50 H23 H H23 N N N 0 -4.516 -1.535 -2.007
51 H24 H H24 N N N 0 -5.727 -2.283 -0.915
52 H25 H H25 N N N 0 -6.316 0.055 -2.181
53 H26 H H26 N N N 0 -6.792 -0.168 -0.464
54 H27 H H27 N N N 0 -5.451 1.832 -0.335
55 H28 H H28 N N N 0 -4.314 1.249 -1.59



VMC : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O26 C22 O C sing 1.36 N N
2 C21 C22 C C doub 1.39 N Y
3 C21 C20 C C sing 1.38 N Y
4 C22 C23 C C sing 1.39 N Y
5 C20 C19 C C doub 1.4 N Y
6 C28 O27 C O sing 1.43 N N
7 C23 O27 C O sing 1.36 N N
8 C23 C24 C C doub 1.38 N Y
9 C19 C24 C C sing 1.4 N Y
10 C19 C9 C C sing 1.48 N N
11 C7 C6 C C sing 1.53 N N
12 C7 N8 C N sing 1.47 N N
13 C6 C3 C C sing 1.53 N N
14 C9 N8 C N sing 1.37 N Y
15 C9 C10 C C doub 1.38 N Y
16 N8 C12 N C sing 1.36 N Y
17 C25 N2 C N sing 1.47 N N
18 C18 C17 C C doub 1.38 N Y
19 C18 C13 C C sing 1.39 N Y
20 C3 N2 C N sing 1.47 N N
21 C3 C4 C C sing 1.54 N N
22 N2 C1 N C sing 1.48 N N
23 C12 N11 C N doub 1.3 N Y
24 C10 C13 C C sing 1.48 N N
25 C10 N11 C N sing 1.35 N Y
26 C17 C16 C C sing 1.38 N Y
27 C13 C14 C C doub 1.4 N Y
28 C4 C5 C C sing 1.55 N N
29 C1 C5 C C sing 1.55 N N
30 C16 C15 C C doub 1.38 N Y
31 C14 C15 C C sing 1.38 N Y
32 O26 H1 O H sing 0.97 N N
33 C21 H2 C H sing 1.08 N N
34 C20 H3 C H sing 1.08 N N
35 C28 H4 C H sing 1.09 N N
36 C28 H5 C H sing 1.09 N N
37 C28 H6 C H sing 1.09 N N
38 C24 H7 C H sing 1.08 N N
39 C18 H8 C H sing 1.08 N N
40 C17 H9 C H sing 1.08 N N
41 C16 H10 C H sing 1.08 N N
42 C15 H11 C H sing 1.08 N N
43 C14 H12 C H sing 1.08 N N
44 C12 H13 C H sing 1.08 N N
45 C7 H14 C H sing 1.09 N N
46 C7 H15 C H sing 1.09 N N
47 C6 H16 C H sing 1.09 N N
48 C6 H17 C H sing 1.09 N N
49 C3 H18 C H sing 1.09 N N
50 C25 H20 C H sing 1.09 N N
51 C25 H21 C H sing 1.09 N N
52 C25 H22 C H sing 1.09 N N
53 C4 H23 C H sing 1.09 N N
54 C4 H24 C H sing 1.09 N N
55 C5 H25 C H sing 1.09 N N
56 C5 H26 C H sing 1.09 N N
57 C1 H27 C H sing 1.09 N N
58 C1 H28 C H sing 1.09 N N



VMC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VMC 6u77 Open in New Window Bound ligand 3 1