Chemical Components in the PDB

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NRC : Summary

Code

NRC

One-letter code

X

Molecule name

methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2R)-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxopropanoate
OpenEye OEToolkits 2.0.7 methyl (2~{R})-2-(3-chlorophenyl)-3-[(4-methylpyridin-3-yl)amino]-3-oxidanylidene-propanoate

Formula

C16 H15 Cl N2 O3

Formal charge

0

Molecular weight

318.755 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(=O)OC
SMILES CACTVS 3.385 COC(=O)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC

IUPAC InChI

InChI=1S/C16H15ClN2O3/c1-10-6-7-18-9-13(10)19-15(20)14(16(21)22-2)11-4-3-5-12(17)8-11/h3-9,14H,1-2H3,(H,19,20)/t14-/m1/s1

IUPAC InChI key

LOFUGDOYUSJHEA-CQSZACIVSA-N
NRC

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



NRC : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -3.594 -2.425 -0.929
2 C4 C C1 N Y N 0 -2.881 -0.389 0.007
3 C5 C C2 N Y N 0 -2.633 -1.548 -0.715
4 C6 C C3 N Y N 0 -4.817 -2.242 -0.473
5 C7 C C4 N Y N 0 -5.141 -1.112 0.255
6 C8 C C5 N Y N 0 -4.163 -0.163 0.504
7 C10 C C6 N Y N 0 1.806 0.383 0.899
8 C13 C C7 N Y N 0 4.222 -0.936 1.166
9 C15 C C8 N Y N 0 2.328 -0.323 -0.168
10 CL CL CL1 N N N 0 4.194 -1.869 -1.375
11 C14 C C9 N Y N 0 3.537 -0.983 -0.035
12 C12 C C10 N Y N 0 3.699 -0.229 2.232
13 C11 C C11 N Y N 0 2.49 0.43 2.099
14 C2 C C12 R N N 0 0.492 1.107 0.753
15 C1 C C13 N N N 0 0.602 2.13 -0.348
16 O1 O O1 N N N 0 1.641 2.258 -0.952
17 O O O2 N N N 0 -0.454 2.898 -0.658
18 C C C14 N N N 0 -0.275 3.862 -1.729
19 C3 C C15 N N N 0 -0.592 0.116 0.412
20 O2 O O3 N N N 0 -0.324 -1.061 0.299
21 N N N2 N N N 0 -1.859 0.539 0.233
22 C9 C C16 N N N 0 -4.477 1.081 1.294
23 H1 H H1 N N N 0 -1.643 -1.734 -1.105
24 H2 H H2 N N N 0 -5.576 -2.984 -0.67
25 H3 H H3 N N N 0 -6.146 -0.97 0.624
26 H4 H H4 N N N 0 5.166 -1.45 1.27
27 H5 H H5 N N N 0 1.793 -0.36 -1.105
28 H6 H H6 N N N 0 4.234 -0.192 3.17
29 H7 H H7 N N N 0 2.082 0.981 2.933
30 H8 H H8 N N N 0 0.246 1.606 1.69
31 H9 H H9 N N N 0 0.524 4.555 -1.465
32 H10 H H10 N N N 0 -0.014 3.339 -2.649
33 H11 H H11 N N N 0 -1.202 4.417 -1.877
34 H12 H H12 N N N 0 -2.062 1.488 0.26
35 H13 H H13 N N N 0 -4.803 1.869 0.615
36 H14 H H14 N N N 0 -5.271 0.866 2.01
37 H15 H H15 N N N 0 -3.585 1.407 1.828



NRC : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C6 N C doub 1.32 N Y
2 N1 C5 N C sing 1.32 N Y
3 C6 C7 C C sing 1.38 N Y
4 C5 C4 C C doub 1.39 N Y
5 C7 C8 C C doub 1.39 N Y
6 C4 C8 C C sing 1.39 N Y
7 C4 N C N sing 1.4 N N
8 C8 C9 C C sing 1.51 N N
9 N C3 N C sing 1.35 N N
10 O2 C3 O C doub 1.21 N N
11 CL C14 CL C sing 1.74 N N
12 C3 C2 C C sing 1.51 N N
13 C14 C15 C C doub 1.38 N Y
14 C14 C13 C C sing 1.38 N Y
15 C15 C10 C C sing 1.38 N Y
16 C13 C12 C C doub 1.38 N Y
17 C2 C10 C C sing 1.51 N N
18 C2 C1 C C sing 1.51 N N
19 C10 C11 C C doub 1.38 N Y
20 C12 C11 C C sing 1.38 N Y
21 C1 O1 C O doub 1.21 N N
22 C1 O C O sing 1.34 N N
23 O C O C sing 1.45 N N
24 C5 H1 C H sing 1.08 N N
25 C6 H2 C H sing 1.08 N N
26 C7 H3 C H sing 1.08 N N
27 C13 H4 C H sing 1.08 N N
28 C15 H5 C H sing 1.08 N N
29 C12 H6 C H sing 1.08 N N
30 C11 H7 C H sing 1.08 N N
31 C2 H8 C H sing 1.09 N N
32 C H9 C H sing 1.09 N N
33 C H10 C H sing 1.09 N N
34 C H11 C H sing 1.09 N N
35 N H12 N H sing 0.97 N N
36 C9 H13 C H sing 1.09 N N
37 C9 H14 C H sing 1.09 N N
38 C9 H15 C H sing 1.09 N N



NRC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NRC 7gen Open in New Window Bound ligand 1 1