Chemical Components in the PDB

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1M1 : Summary

Code

1M1

One-letter code

X

Molecule name

(6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
OpenEye OEToolkits 1.7.6 (6R)-6-pyridin-2-yl-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

Formula

C19 H14 N4

Formal charge

0

Molecular weight

298.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cccc1)n4c2c5c(NC4c3ncccc3)cccc5
SMILES CACTVS 3.370 N1[CH](n2c3ccccc3nc2c4ccccc14)c5ccccn5
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)-c3nc4ccccc4n3C(N2)c5ccccn5
Canonical SMILES CACTVS 3.370 N1[C@H](n2c3ccccc3nc2c4ccccc14)c5ccccn5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)-c3nc4ccccc4n3[C@@H](N2)c5ccccn5

IUPAC InChI

InChI=1S/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1

IUPAC InChI key

ZMZZAQWHHFSQPH-LJQANCHMSA-N
1M1

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-26

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



1M1 : 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 CAS C CAS N Y N 0 -0.074 3.147 -0.727
2 CAT C CAT N Y N 0 -0.346 4.208 0.123
3 CAU C CAU N Y N 0 -0.939 3.938 1.347
4 CAV C CAV N Y N 0 -1.237 2.629 1.676
5 NAW N NAW N Y N 0 -0.964 1.645 0.843
6 CAR C CAR N Y N 0 -0.401 1.864 -0.329
7 CAQ C CAQ R N N 0 -0.116 0.704 -1.248
8 NAE N NAE N Y N 0 0.695 -0.292 -0.542
9 CAD C CAD N Y N 0 2.041 -0.375 -0.367
10 CAI C CAI N Y N 0 3.104 0.412 -0.799
11 CAH C CAH N Y N 0 4.375 0.018 -0.416
12 CAG C CAG N Y N 0 4.593 -1.106 0.362
13 CAF C CAF N Y N 0 3.564 -1.901 0.801
14 CAC C CAC N Y N 0 2.266 -1.529 0.428
15 NAB N NAB N Y N 0 1.067 -2.085 0.683
16 CAA C CAA N Y N 0 0.132 -1.377 0.112
17 CAJ C CAJ N Y N 0 -1.328 -1.592 0.072
18 CAK C CAK N Y N 0 -1.972 -2.533 0.859
19 CAL C CAL N Y N 0 -3.346 -2.663 0.777
20 CAM C CAM N Y N 0 -4.071 -1.863 -0.089
21 CAN C CAN N Y N 0 -3.437 -0.934 -0.892
22 CAO C CAO N Y N 0 -2.06 -0.796 -0.831
23 NAP N NAP N N N 0 -1.382 0.087 -1.666
24 H1 H H1 N N N 0 0.383 3.32 -1.69
25 H2 H H2 N N N 0 -0.101 5.221 -0.161
26 H3 H H3 N N N 0 -1.164 4.74 2.034
27 H4 H H4 N N N 0 -1.699 2.41 2.628
28 H5 H H5 N N N 0 0.424 1.059 -2.126
29 H6 H H6 N N N 0 2.944 1.291 -1.407
30 H7 H H7 N N N 0 5.223 0.606 -0.734
31 H8 H H8 N N N 0 5.606 -1.366 0.632
32 H9 H H9 N N N 0 3.747 -2.776 1.407
33 H10 H H10 N N N 0 -1.405 -3.161 1.531
34 H11 H H11 N N N 0 -3.855 -3.392 1.39
35 H12 H H12 N N N 0 -5.146 -1.966 -0.138
36 H13 H H13 N N N 0 -4.013 -0.317 -1.566
37 H14 H H14 N N N 0 -1.75 0.299 -2.538



1M1 : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAU CAT C C doub 1.3866236 N Y
2 CAU CAV C C sing 1.3822178 N Y
3 CAT CAS C C sing 1.3864361 N Y
4 CAS CAR C C doub 1.3825419 N Y
5 CAV NAW C N doub 1.3178293 N Y
6 CAR NAW C N sing 1.3185272 N Y
7 CAR CAQ C C sing 1.5071118 N N
8 CAQ NAP C N sing 1.4690708 N N
9 CAQ NAE C N sing 1.4656647 N N
10 NAP CAO N C sing 1.3916171 N N
11 CAI CAH C C doub 1.3846898 N Y
12 CAI CAD C C sing 1.3913885 N Y
13 CAH CAG C C sing 1.384263 N Y
14 NAE CAD N C sing 1.359864 N Y
15 NAE CAA N C sing 1.3863297 N Y
16 CAD CAC C C doub 1.4192836 N Y
17 CAO CAN C C doub 1.3852415 N Y
18 CAO CAJ C C sing 1.4088467 N Y
19 CAN CAM C C sing 1.3819573 N Y
20 CAG CAF C C doub 1.3724383 N Y
21 CAA CAJ C C sing 1.4762876 N N
22 CAA NAB C N doub 1.304427 N Y
23 CAJ CAK C C doub 1.3854913 N Y
24 CAC CAF C C sing 1.4008273 N Y
25 CAC NAB C N sing 1.3460171 N Y
26 CAM CAL C C doub 1.3840451 N Y
27 CAK CAL C C sing 1.38257 N Y
28 CAS H1 C H sing 1.0798829 N N
29 CAT H2 C H sing 1.0802083 N N
30 CAU H3 C H sing 1.0797212 N N
31 CAV H4 C H sing 1.0806059 N N
32 CAQ H5 C H sing 1.0901875 N N
33 CAI H6 C H sing 1.0806966 N N
34 CAH H7 C H sing 1.0798018 N N
35 CAG H8 C H sing 1.0801245 N N
36 CAF H9 C H sing 1.0799768 N N
37 CAK H10 C H sing 1.0804893 N N
38 CAL H11 C H sing 1.0799495 N N
39 CAM H12 C H sing 1.0810342 N N
40 CAN H13 C H sing 1.0801579 N N
41 NAP H14 N H sing 0.96992373 N N



1M1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1M1 4jv8 Open in New Window Bound ligand 2 1