Chemical Components in the PDB

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H9V : Summary

Code

H9V

One-letter code

X

Molecule name

(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R})-3-[4-[4-chloranyl-2,6-bis(fluoranyl)phenyl]phenyl]-4-(fluoranylmethyl)azetidine-2-carbonitrile

Formula

C17 H12 Cl F3 N2

Formal charge

0

Molecular weight

336.739 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F
SMILES CACTVS 3.385 FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF
Canonical SMILES CACTVS 3.385 FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF

IUPAC InChI

InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1

IUPAC InChI key

XHUZEPHBFHVYMY-YQQAZPJKSA-N
H9V

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-20

Last modified at

2018-06-29

Status

Released

Obsoleted

Not Assigned



H9V : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.559 -0.013 0.781
2 N2 N N1 N N N 0 -6.622 -2.191 0.382
3 C3 C C2 N Y N 0 -1.327 -0.806 -1.471
4 C4 C C3 N Y N 0 0.045 -0.708 -1.371
5 C5 C C4 N Y N 0 0.625 -0.265 -0.183
6 C6 C C5 N Y N 0 -0.187 0.083 0.895
7 C8 C C6 N Y N 0 2.7 1.091 0.102
8 C9 C C7 N Y N 0 4.075 1.184 0.207
9 C10 C C8 N Y N 0 4.856 0.043 0.143
10 C11 C C9 N Y N 0 4.267 -1.197 -0.028
11 C12 C C10 N Y N 0 2.893 -1.304 -0.134
12 C13 C C11 S N N 0 -3.627 -0.568 -0.514
13 C14 C C12 R N N 0 -4.363 0.769 -0.311
14 C15 C C13 R N N 0 -4.319 -1.033 0.78
15 C16 C C14 N N N 0 -3.498 1.998 -0.596
16 C17 C C15 N N N 0 -5.619 -1.686 0.555
17 C2 C C16 N Y N 0 -2.129 -0.459 -0.398
18 C7 C C17 N Y N 0 2.1 -0.157 -0.069
19 F1 F F1 N N N 0 2.319 -2.515 -0.301
20 F2 F F2 N N N 0 1.939 2.204 0.171
21 F3 F F3 N N N 0 -4.252 3.158 -0.384
22 N1 N N2 N N N 0 -4.425 0.403 1.122
23 CL1 CL CL1 N N N 0 6.583 0.169 0.276
24 H1 H H1 N N N 0 -2.19 0.256 1.615
25 H2 H H2 N N N 0 -1.777 -1.154 -2.389
26 H3 H H3 N N N 0 0.67 -0.979 -2.209
27 H4 H H4 N N N 0 0.256 0.428 1.817
28 H5 H H5 N N N 0 4.541 2.15 0.34
29 H6 H H6 N N N 0 4.882 -2.084 -0.078
30 H7 H H7 N N N 0 -3.946 -1.113 -1.403
31 H8 H H8 N N N 0 -5.337 0.813 -0.797
32 H9 H H9 N N N 0 -3.668 -1.596 1.448
33 H10 H H10 N N N 0 -2.636 1.998 0.071
34 H11 H H11 N N N 0 -3.157 1.971 -1.631
35 H12 H H12 N N N 0 -5.331 0.616 1.51



H9V : 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 F2 C8 F C sing 1.35 N N
2 C9 C8 C C doub 1.38 N Y
3 C9 C10 C C sing 1.38 N Y
4 CL1 C10 CL C sing 1.74 N N
5 C8 C7 C C sing 1.4 N Y
6 N2 C17 N C trip 1.14 N N
7 C10 C11 C C doub 1.38 N Y
8 C4 C3 C C doub 1.38 N Y
9 C4 C5 C C sing 1.39 N Y
10 C17 C15 C C sing 1.47 N N
11 C3 C2 C C sing 1.38 N Y
12 C7 C5 C C sing 1.48 N N
13 C7 C12 C C doub 1.4 N Y
14 C11 C12 C C sing 1.38 N Y
15 C5 C6 C C doub 1.39 N Y
16 C15 C13 C C sing 1.54 N N
17 C15 N1 C N sing 1.48 N N
18 C12 F1 C F sing 1.35 N N
19 C2 C13 C C sing 1.51 N N
20 C2 C1 C C doub 1.38 N Y
21 C13 C14 C C sing 1.54 N N
22 C6 C1 C C sing 1.38 N Y
23 N1 C14 N C sing 1.48 N N
24 C14 C16 C C sing 1.53 N N
25 F3 C16 F C sing 1.4 N N
26 C1 H1 C H sing 1.08 N N
27 C3 H2 C H sing 1.08 N N
28 C4 H3 C H sing 1.08 N N
29 C6 H4 C H sing 1.08 N N
30 C9 H5 C H sing 1.08 N N
31 C11 H6 C H sing 1.08 N N
32 C13 H7 C H sing 1.09 N N
33 C14 H8 C H sing 1.09 N N
34 C15 H9 C H sing 1.09 N N
35 C16 H10 C H sing 1.09 N N
36 C16 H11 C H sing 1.09 N N
37 N1 H12 N H sing 1.01 N N



H9V : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
H9V 6uap Open in New Window Bound ligand 4 1
H9V 6ub9 Open in New Window Bound ligand 4 1