Chemical Components in the PDB

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M9U : Summary

Code

M9U

One-letter code

X

Molecule name

(4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-~{N}-(4-cyclopropyl-1,2,4-triazol-3-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

Formula

C15 H15 Cl N4 O2

Formal charge

0

Molecular weight

318.758 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1CC1
SMILES CACTVS 3.385 Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4
Canonical SMILES CACTVS 3.385 Clc1ccc2OCC[C@H](C(=O)Nc3nncn3C4CC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Cl)[C@H](CCO2)C(=O)Nc3nncn3C4CC4

IUPAC InChI

InChI=1S/C15H15ClN4O2/c16-9-1-4-13-12(7-9)11(5-6-22-13)14(21)18-15-19-17-8-20(15)10-2-3-10/h1,4,7-8,10-11H,2-3,5-6H2,(H,18,19,21)/t11-/m0/s1

IUPAC InChI key

MMSFMHOFPDOWCH-NSHDSACASA-N
M9U

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

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



M9U : 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 2.595 1.348 -1.454
2 N3 N N2 N Y N 0 3.548 0.169 0.074
3 C4 C C1 N N N 0 -3.271 2.732 1.06
4 C5 C C2 N N N 0 -1.86 2.793 0.461
5 C6 C C3 S N N 0 -1.169 1.451 0.72
6 C7 C C4 N N N 0 0.096 1.372 -0.094
7 C8 C C5 N Y N 0 2.377 0.76 -0.302
8 C10 C C6 N N N 0 3.795 -0.605 1.293
9 C13 C C7 N Y N 0 -2.089 0.323 0.329
10 O1 O O1 N N N 0 0.14 1.876 -1.197
11 O O O2 N N N 0 -4.019 1.744 0.35
12 C3 C C8 N Y N 0 -3.45 0.524 0.169
13 C2 C C9 N Y N 0 -4.267 -0.544 -0.188
14 C1 C C10 N Y N 0 -3.725 -1.798 -0.387
15 C14 C C11 N Y N 0 -1.551 -0.937 0.127
16 C C C12 N Y N 0 -2.365 -1.995 -0.229
17 CL CL CL1 N N N 0 -1.682 -3.571 -0.48
18 N N N3 N N N 0 1.179 0.742 0.402
19 C9 C C13 N Y N 0 4.441 0.45 -0.919
20 N2 N N4 N Y N 0 3.815 1.162 -1.814
21 C12 C C14 N N N 0 5.242 -1.0 1.597
22 C11 C C15 N N N 0 4.243 -2.059 1.127
23 H1 H H1 N N N 0 -3.211 2.46 2.114
24 H2 H H2 N N N 0 -3.755 3.703 0.958
25 H3 H H3 N N N 0 -1.923 2.971 -0.612
26 H4 H H4 N N N 0 -1.294 3.595 0.935
27 H5 H H5 N N N 0 -0.924 1.368 1.779
28 H6 H H6 N N N 0 3.149 -0.371 2.138
29 H7 H H7 N N N 0 -5.329 -0.391 -0.311
30 H8 H H8 N N N 0 -4.363 -2.624 -0.665
31 H9 H H9 N N N 0 -0.489 -1.093 0.25
32 H10 H H10 N N N 0 1.122 0.276 1.251
33 H11 H H11 N N N 0 5.475 0.14 -0.957
34 H12 H H12 N N N 0 6.009 -0.683 0.891
35 H13 H H13 N N N 0 5.547 -1.026 2.643
36 H14 H H14 N N N 0 3.891 -2.781 1.863
37 H15 H H15 N N N 0 4.353 -2.439 0.111



M9U : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N2 N1 N N sing 1.29 N Y
2 N2 C9 N C doub 1.3 N Y
3 N1 C8 N C doub 1.31 N Y
4 C9 N3 C N sing 1.36 N Y
5 C8 N3 C N sing 1.36 N Y
6 C8 N C N sing 1.39 N N
7 N3 C10 N C sing 1.46 N N
8 N C7 N C sing 1.35 N N
9 C12 C10 C C sing 1.53 N N
10 C12 C11 C C sing 1.53 N N
11 C10 C11 C C sing 1.53 N N
12 O1 C7 O C doub 1.21 N N
13 C7 C6 C C sing 1.51 N N
14 C5 C6 C C sing 1.53 N N
15 C5 C4 C C sing 1.53 N N
16 C6 C13 C C sing 1.51 N N
17 C4 O C O sing 1.43 N N
18 C13 C14 C C doub 1.38 N Y
19 C13 C3 C C sing 1.39 N Y
20 C14 C C C sing 1.38 N Y
21 O C3 O C sing 1.36 N N
22 C3 C2 C C doub 1.39 N Y
23 C CL C CL sing 1.74 N N
24 C C1 C C doub 1.38 N Y
25 C2 C1 C C sing 1.38 N Y
26 C4 H1 C H sing 1.09 N N
27 C4 H2 C H sing 1.09 N N
28 C5 H3 C H sing 1.09 N N
29 C5 H4 C H sing 1.09 N N
30 C6 H5 C H sing 1.09 N N
31 C10 H6 C H sing 1.09 N N
32 C2 H7 C H sing 1.08 N N
33 C1 H8 C H sing 1.08 N N
34 C14 H9 C H sing 1.08 N N
35 N H10 N H sing 0.97 N N
36 C9 H11 C H sing 1.08 N N
37 C12 H12 C H sing 1.09 N N
38 C12 H13 C H sing 1.09 N N
39 C11 H14 C H sing 1.09 N N
40 C11 H15 C H sing 1.09 N N



M9U : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
M9U 7gdb Open in New Window Bound ligand 1 1