Chemical Components in the PDB

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BBE : Summary

Code

BBE

One-letter code

X

Molecule name

N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide
OpenEye OEToolkits 1.9.2 N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-N,3-dimethyl-benzenesulfonamide

Formula

C19 H20 N4 O4 S

Formal charge

0

Molecular weight

400.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc(ccc1)C)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C
SMILES CACTVS 3.385 CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3cccc(C)c3
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccccc3)N
Canonical SMILES CACTVS 3.385 CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3cccc(C)c3
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccccc3)N

IUPAC InChI

InChI=1S/C19H20N4O4S/c1-13-7-6-10-15(11-13)28(26,27)22(2)16-17(20)23(19(25)21-18(16)24)12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3,(H,21,24,25)

IUPAC InChI key

BMPTWGBWJRVEGN-UHFFFAOYSA-N
BBE

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-03

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



BBE : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAY C CAY N Y N 0 -5.213 -0.871 -0.521
2 CAZ C CAZ N Y N 0 -5.908 -0.749 -1.71
3 CBA C CBA N Y N 0 -5.901 0.452 -2.395
4 CAX C CAX N Y N 0 -5.199 1.531 -1.89
5 CAW C CAW N Y N 0 -4.505 1.41 -0.701
6 CAV C CAV N Y N 0 -4.511 0.208 -0.017
7 CAU C CAU N N N 0 -3.754 0.075 1.279
8 NAN N NAN N N N 0 -2.386 -0.372 1.002
9 CAO C CAO N N N 0 -1.394 0.556 0.783
10 NAP N NAP N N N 0 -1.68 1.901 0.823
11 CAM C CAM N N N 0 -2.107 -1.688 0.969
12 OAL O OAL N N N 0 -2.995 -2.494 1.17
13 NAD N NAD N N N 0 -0.86 -2.126 0.717
14 CAE C CAE N N N 0 0.142 -1.254 0.491
15 OAA O OAA N N N 0 1.269 -1.659 0.263
16 CAF C CAF N N N 0 -0.12 0.128 0.525
17 NAG N NAG N N N 0 0.918 1.061 0.296
18 CAB C CAB N N N 0 0.718 2.163 -0.648
19 SAH S SAH N N N 0 2.36 0.907 1.095
20 OAQ O OAQ N N N 0 2.719 2.211 1.531
21 OAC O OAC N N N 0 2.213 -0.195 1.98
22 CAI C CAI N Y N 0 3.568 0.43 -0.096
23 CAJ C CAJ N Y N 0 4.285 1.396 -0.779
24 CAK C CAK N Y N 0 5.232 1.022 -1.713
25 CAT C CAT N Y N 0 5.464 -0.317 -1.964
26 CAS C CAS N Y N 0 4.749 -1.283 -1.281
27 CAR C CAR N Y N 0 3.804 -0.909 -0.344
28 CAL C CAL N N N 0 5.001 -2.743 -1.556
29 HAY H HAY N N N 0 -5.222 -1.808 0.016
30 HAZ H HAZ N N N 0 -6.456 -1.592 -2.104
31 HBA H HBA N N N 0 -6.443 0.548 -3.324
32 HAX H HAX N N N 0 -5.193 2.47 -2.425
33 HAW H HAW N N N 0 -3.956 2.252 -0.307
34 HAP2 H HAP2 N N N 0 -1.0 2.549 0.581
35 HAU1 H HAU1 N N N 0 -3.725 1.041 1.784
36 HAU2 H HAU2 N N N 0 -4.252 -0.654 1.918
37 HAP1 H HAP1 N N N 0 -2.562 2.202 1.093
38 HAD H HAD N N N 0 -0.681 -3.079 0.697
39 HAB1 H HAB1 N N N 0 0.866 3.113 -0.134
40 HAB2 H HAB2 N N N 0 1.434 2.076 -1.465
41 HAB3 H HAB3 N N N 0 -0.296 2.12 -1.046
42 HAJ H HAJ N N N 0 4.103 2.442 -0.582
43 HAR H HAR N N N 0 3.248 -1.663 0.193
44 HAK H HAK N N N 0 5.791 1.777 -2.247
45 HAT H HAT N N N 0 6.204 -0.609 -2.695
46 HAL1 H HAL1 N N N 0 5.781 -3.109 -0.888
47 HAL2 H HAL2 N N N 0 4.084 -3.308 -1.388
48 HAL3 H HAL3 N N N 0 5.32 -2.868 -2.591



BBE : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAY CAZ C C sing 1.38 N Y
2 CAY CAV C C doub 1.38 N Y
3 CAZ CBA C C doub 1.38 N Y
4 CBA CAX C C sing 1.38 N Y
5 CAX CAW C C doub 1.38 N Y
6 CAW CAV C C sing 1.38 N Y
7 CAV CAU C C sing 1.51 N N
8 CAU NAN C N sing 1.47 N N
9 NAN CAO N C sing 1.38 N N
10 NAN CAM N C sing 1.35 N N
11 CAO NAP C N sing 1.38 N N
12 CAO CAF C C doub 1.37 N N
13 CAM OAL C O doub 1.22 N N
14 CAM NAD C N sing 1.35 N N
15 NAD CAE N C sing 1.35 N N
16 CAE OAA C O doub 1.22 N N
17 CAE CAF C C sing 1.41 N N
18 CAF NAG C N sing 1.41 N N
19 NAG CAB N C sing 1.46 N N
20 NAG SAH N S sing 1.66 N N
21 SAH OAC S O doub 1.42 N N
22 SAH OAQ S O doub 1.42 N N
23 SAH CAI S C sing 1.76 N N
24 CAI CAJ C C sing 1.38 N Y
25 CAI CAR C C doub 1.38 N Y
26 CAJ CAK C C doub 1.38 N Y
27 CAK CAT C C sing 1.38 N Y
28 CAT CAS C C doub 1.38 N Y
29 CAS CAR C C sing 1.38 N Y
30 CAS CAL C C sing 1.51 N N
31 CAY HAY C H sing 1.08 N N
32 CAZ HAZ C H sing 1.08 N N
33 CBA HBA C H sing 1.08 N N
34 CAX HAX C H sing 1.08 N N
35 CAW HAW C H sing 1.08 N N
36 CAU HAU1 C H sing 1.09 N N
37 CAU HAU2 C H sing 1.09 N N
38 NAP HAP1 N H sing 0.97 N N
39 NAP HAP2 N H sing 0.97 N N
40 NAD HAD N H sing 0.97 N N
41 CAB HAB1 C H sing 1.09 N N
42 CAB HAB2 C H sing 1.09 N N
43 CAB HAB3 C H sing 1.09 N N
44 CAJ HAJ C H sing 1.08 N N
45 CAR HAR C H sing 1.08 N N
46 CAK HAK C H sing 1.08 N N
47 CAT HAT C H sing 1.08 N N
48 CAL HAL1 C H sing 1.09 N N
49 CAL HAL2 C H sing 1.09 N N
50 CAL HAL3 C H sing 1.09 N N



BBE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BBE 4b5b Open in New Window Bound ligand 4 1