Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

U4C : Summary

Code

U4C

One-letter code

X

Molecule name

(2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
OpenEye OEToolkits 2.0.7 (3~{S})-spiro[1,4-dihydroquinoline-3,2'-pyrrolidine]-2-one

Formula

C12 H14 N2 O

Formal charge

0

Molecular weight

202.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1Nc2ccccc2CC21CCCN2
SMILES CACTVS 3.385 O=C1Nc2ccccc2C[C]13CCCN3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC3(CCCN3)C(=O)N2
Canonical SMILES CACTVS 3.385 O=C1Nc2ccccc2C[C@@]13CCCN3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C[C@@]3(CCCN3)C(=O)N2

IUPAC InChI

InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m0/s1

IUPAC InChI key

ABOZUPQQWCLVDB-LBPRGKRZSA-N
U4C

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-29

Last modified at

2023-11-24

Status

Released

Obsoleted

Not Assigned



U4C : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 2.546 -0.119 0.877
2 C4 C C1 N Y N 0 -3.418 -1.255 0.024
3 C5 C C2 N Y N 0 -3.718 0.0 -0.475
4 C6 C C3 N Y N 0 -2.752 0.986 -0.494
5 C7 C C4 N N N 0 0.199 -0.835 1.02
6 C8 C C5 S N N 0 1.231 -0.044 0.217
7 C10 C C6 N N N 0 2.633 -1.572 -1.031
8 O O O1 N N N 0 1.642 2.269 0.081
9 C C C7 N N N 0 0.804 1.392 0.086
10 C11 C C8 N N N 0 1.381 -0.667 -1.184
11 C9 C C9 N N N 0 3.507 -0.736 -0.063
12 C2 C C10 N Y N 0 -1.182 -0.543 0.492
13 C3 C C11 N Y N 0 -2.151 -1.526 0.507
14 C1 C C12 N Y N 0 -1.479 0.718 -0.009
15 N N N2 N N N 0 -0.498 1.714 -0.024
16 H1 H H1 N N N 0 2.49 -0.647 1.735
17 H3 H H3 N N N 0 -4.176 -2.025 0.036
18 H4 H H4 N N N 0 -4.709 0.208 -0.852
19 H5 H H5 N N N 0 -2.987 1.966 -0.883
20 H6 H H6 N N N 0 0.406 -1.901 0.925
21 H7 H H7 N N N 0 0.256 -0.545 2.069
22 H8 H H8 N N N 0 2.368 -2.532 -0.589
23 H9 H H9 N N N 0 3.134 -1.711 -1.99
24 H10 H H10 N N N 0 0.504 -1.263 -1.438
25 H11 H H11 N N N 0 1.553 0.105 -1.934
26 H12 H H12 N N N 0 4.049 0.034 -0.611
27 H13 H H13 N N N 0 4.202 -1.382 0.474
28 H14 H H14 N N N 0 -1.92 -2.506 0.896
29 H15 H H15 N N N 0 -0.758 2.644 -0.116



U4C : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C10 C C sing 1.55 N N
2 C9 N1 C N sing 1.48 N N
3 C10 C11 C C sing 1.55 N N
4 N1 C8 N C sing 1.47 N N
5 C11 C8 C C sing 1.54 N N
6 O C O C doub 1.21 N N
7 C8 C C C sing 1.5 N N
8 C8 C7 C C sing 1.53 N N
9 C N C N sing 1.35 N N
10 C7 C2 C C sing 1.51 N N
11 N C1 N C sing 1.4 N N
12 C2 C1 C C doub 1.39 N Y
13 C2 C3 C C sing 1.38 N Y
14 C1 C6 C C sing 1.39 N Y
15 C3 C4 C C doub 1.38 N Y
16 C6 C5 C C doub 1.38 N Y
17 C4 C5 C C sing 1.38 N Y
18 N1 H1 N H sing 1.01 N N
19 C4 H3 C H sing 1.08 N N
20 C5 H4 C H sing 1.08 N N
21 C6 H5 C H sing 1.08 N N
22 C7 H6 C H sing 1.09 N N
23 C7 H7 C H sing 1.09 N N
24 C10 H8 C H sing 1.09 N N
25 C10 H9 C H sing 1.09 N N
26 C11 H10 C H sing 1.09 N N
27 C11 H11 C H sing 1.09 N N
28 C9 H12 C H sing 1.09 N N
29 C9 H13 C H sing 1.09 N N
30 C3 H14 C H sing 1.08 N N
31 N H15 N H sing 0.97 N N



U4C : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
U4C 7gps Open in New Window Bound ligand 1 1
U4C 7h1n Open in New Window Bound ligand 1 1