Chemical Components in the PDB

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KVF : Summary

Code

KVF

One-letter code

X

Molecule name

(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-(3-chlorophenyl)-~{N}-(5-methylpyridazin-4-yl)butanamide

Formula

C15 H16 Cl N3 O

Formal charge

0

Molecular weight

289.76 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cnncc1NC(=O)C(CC)c1cccc(Cl)c1
SMILES CACTVS 3.385 CC[CH](C(=O)Nc1cnncc1C)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CCC(c1cccc(c1)Cl)C(=O)Nc2cnncc2C
Canonical SMILES CACTVS 3.385 CC[C@H](C(=O)Nc1cnncc1C)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C

IUPAC InChI

InChI=1S/C15H16ClN3O/c1-3-13(11-5-4-6-12(16)7-11)15(20)19-14-9-18-17-8-10(14)2/h4-9,13H,3H2,1-2H3,(H,17,19,20)/t13-/m0/s1

IUPAC InChI key

AATSBPIJUYIMKX-ZDUSSCGKSA-N
KVF

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



KVF : Atoms of Molecule

Total Number of Atoms: 36
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 -4.06 -2.231 -0.079
2 C4 C C1 N Y N 0 -3.028 -0.146 -0.371
3 C5 C C2 N Y N 0 -2.967 -1.537 -0.326
4 C6 C C3 N Y N 0 -5.352 -0.36 0.1
5 C7 C C4 N Y N 0 -4.267 0.46 -0.15
6 C8 C C5 N N N 0 -4.416 1.959 -0.183
7 C10 C C6 N Y N 0 1.774 0.058 1.537
8 C13 C C7 N Y N 0 3.928 -0.551 -0.086
9 CL CL CL1 N N N 0 5.281 -0.933 -1.105
10 C12 C C8 N Y N 0 3.96 -0.878 1.258
11 C11 C C9 N Y N 0 2.883 -0.574 2.069
12 C14 C C10 N Y N 0 2.814 0.072 -0.619
13 C9 C C11 N Y N 0 1.74 0.381 0.194
14 C2 C C12 S N N 0 0.531 1.071 -0.385
15 C1 C C13 N N N 0 0.321 2.411 0.323
16 C C C14 N N N 0 1.499 3.338 0.019
17 C3 C C15 N N N 0 -0.685 0.202 -0.188
18 O O O1 N N N 0 -0.58 -0.871 0.368
19 N N N2 N N N 0 -1.888 0.618 -0.629
20 N2 N N3 N Y N 0 -5.196 -1.671 0.123
21 H1 H H1 N N N 0 -2.028 -2.044 -0.491
22 H2 H H2 N N N 0 -6.327 0.071 0.275
23 H3 H H3 N N N 0 -4.652 2.279 -1.197
24 H4 H H4 N N N 0 -5.221 2.258 0.489
25 H5 H H5 N N N 0 -3.484 2.424 0.138
26 H6 H H6 N N N 0 0.932 0.296 2.171
27 H7 H H7 N N N 0 4.829 -1.364 1.675
28 H8 H H8 N N N 0 2.907 -0.83 3.118
29 H9 H H9 N N N 0 2.789 0.328 -1.668
30 H10 H H10 N N N 0 0.686 1.243 -1.45
31 H11 H H11 N N N 0 -0.603 2.868 -0.033
32 H12 H H12 N N N 0 0.255 2.247 1.398
33 H13 H H13 N N N 0 1.349 4.293 0.523
34 H14 H H14 N N N 0 2.422 2.881 0.375
35 H15 H H15 N N N 0 1.566 3.502 -1.056
36 H16 H H16 N N N 0 -1.963 1.448 -1.126



KVF : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 N2 N N doub 1.28 N Y
2 N1 C5 N C sing 1.32 N Y
3 N2 C6 N C sing 1.32 N Y
4 C5 C4 C C doub 1.39 N Y
5 C6 C7 C C doub 1.38 N Y
6 C4 C7 C C sing 1.4 N Y
7 C4 N C N sing 1.4 N N
8 C7 C8 C C sing 1.51 N N
9 N C3 N C sing 1.35 N N
10 CL C13 CL C sing 1.74 N N
11 O C3 O C doub 1.21 N N
12 C3 C2 C C sing 1.51 N N
13 C14 C13 C C doub 1.38 N Y
14 C14 C9 C C sing 1.38 N Y
15 C13 C12 C C sing 1.38 N Y
16 C1 C2 C C sing 1.53 N N
17 C1 C C C sing 1.53 N N
18 C2 C9 C C sing 1.51 N N
19 C9 C10 C C doub 1.38 N Y
20 C12 C11 C C doub 1.38 N Y
21 C10 C11 C C sing 1.38 N Y
22 C5 H1 C H sing 1.08 N N
23 C6 H2 C H sing 1.08 N N
24 C8 H3 C H sing 1.09 N N
25 C8 H4 C H sing 1.09 N N
26 C8 H5 C H sing 1.09 N N
27 C10 H6 C H sing 1.08 N N
28 C12 H7 C H sing 1.08 N N
29 C11 H8 C H sing 1.08 N N
30 C14 H9 C H sing 1.08 N N
31 C2 H10 C H sing 1.09 N N
32 C1 H11 C H sing 1.09 N N
33 C1 H12 C H sing 1.09 N N
34 C H13 C H sing 1.09 N N
35 C H14 C H sing 1.09 N N
36 C H15 C H sing 1.09 N N
37 N H16 N H sing 0.97 N N



KVF : Used in PDB Entries

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