Chemical Components in the PDB

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BZ1 : Summary

Code

BZ1

One-letter code

X

Molecule name

(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.7.6 (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-bis(oxidanylidene)-3,4-dihydrothieno[3,2-e][1,2]thiazine-6-sulfonamide

Formula

C12 H21 N3 O5 S3

Formal charge

0

Molecular weight

383.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1sc2c(c1)C(NCC)CN(S2(=O)=O)CCCOC)N
SMILES CACTVS 3.385 CCN[CH]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC
Canonical SMILES CACTVS 3.385 CCN[C@H]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC

IUPAC InChI

InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1

IUPAC InChI key

HCRKCZRJWPKOAR-JTQLQIEISA-N
BZ1

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



BZ1 : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C3 C C3 N N N 0 -4.462 -0.203 -0.148
2 C9 C C9 N Y N 0 0.854 0.476 0.089
3 C10 C C10 N Y N 0 0.549 -0.821 -0.124
4 C11 C C11 R N N 0 -0.184 1.573 0.238
5 C12 C C12 N N N 0 -1.495 1.228 -0.453
6 S1 S S1 N N N 0 4.765 -0.357 0.087
7 C4 C C4 N N N 0 -5.767 -0.281 0.648
8 C5 C C5 N N N 0 0.203 5.256 -0.442
9 C6 C C6 N N N 0 -0.281 3.992 0.271
10 S2 S S2 N Y N 0 2.005 -1.792 -0.214
11 N2 N N2 N N N 0 5.204 -0.586 1.667
12 O3 O O3 N N N 0 5.172 0.961 -0.255
13 O4 O O4 N N N 0 5.196 -1.512 -0.621
14 C7 C C7 N Y N 0 3.004 -0.366 0.029
15 C8 C C8 N Y N 0 2.228 0.704 0.163
16 S3 S S3 N N N 0 -1.117 -1.405 -0.295
17 O2 O O2 N N N 0 -1.34 -2.339 0.752
18 O5 O O5 N N N 0 -1.316 -1.7 -1.671
19 N3 N N3 N N N 0 -2.03 -0.048 0.056
20 N1 N N1 N N N 0 0.347 2.814 -0.341
21 C2 C C2 N N N 0 -3.279 -0.123 0.818
22 O1 O O1 N N N 0 -6.872 -0.356 -0.254
23 C1 C C1 N N N 0 -8.145 -0.433 0.391
24 H31 H H31 N N N 0 -4.363 -1.092 -0.771
25 H32 H H32 N N N 0 -4.476 0.684 -0.781
26 H11 H H11 N N N 0 -0.377 1.735 1.299
27 H121 H H121 N N N 0 -2.219 2.021 -0.268
28 H122 H H122 N N N 0 -1.323 1.143 -1.526
29 H41 H H41 N N N 0 -5.753 -1.168 1.281
30 H42 H H42 N N N 0 -5.866 0.608 1.271
31 H51 H H51 N N N 0 1.286 5.333 -0.35
32 H52 H H52 N N N 0 -0.07 5.206 -1.496
33 H53 H H53 N N N 0 -0.263 6.13 0.013
34 H61 H H61 N N N 0 -0.008 4.043 1.326
35 H62 H H62 N N N 0 -1.364 3.915 0.18
36 HN21 H HN21 N N N 0 5.731 0.086 2.127
37 HN22 H HN22 N N N 0 4.935 -1.393 2.133
38 H8 H H8 N N N 0 2.636 1.692 0.319
39 HN1 H HN1 N N N 0 1.352 2.852 -0.253
40 H21 H H21 N N N 0 -3.378 0.766 1.441
41 H22 H H22 N N N 0 -3.266 -1.01 1.452
42 H11A H H11A N N N 0 -8.293 0.453 1.008
43 H12 H H12 N N N 0 -8.931 -0.487 -0.362
44 H13 H H13 N N N 0 -8.181 -1.323 1.019



BZ1 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C4 C C sing 1.53 N N
2 C3 C2 C C sing 1.53 N N
3 C3 H31 C H sing 1.09 N N
4 C3 H32 C H sing 1.09 N N
5 C9 C10 C C doub 1.35 N Y
6 C9 C11 C C sing 1.52 N N
7 C9 C8 C C sing 1.39 N Y
8 C10 S2 C S sing 1.75 N Y
9 C10 S3 C S sing 1.77 N N
10 C11 C12 C C sing 1.52 N N
11 C11 N1 C N sing 1.47 N N
12 C11 H11 C H sing 1.09 N N
13 C12 N3 C N sing 1.47 N N
14 C12 H121 C H sing 1.09 N N
15 C12 H122 C H sing 1.09 N N
16 S1 N2 S N sing 1.66 N N
17 S1 O3 S O doub 1.42 N N
18 S1 O4 S O doub 1.42 N N
19 S1 C7 S C sing 1.76 N N
20 C4 O1 C O sing 1.43 N N
21 C4 H41 C H sing 1.09 N N
22 C4 H42 C H sing 1.09 N N
23 C5 C6 C C sing 1.53 N N
24 C5 H51 C H sing 1.09 N N
25 C5 H52 C H sing 1.09 N N
26 C5 H53 C H sing 1.09 N N
27 C6 N1 C N sing 1.47 N N
28 C6 H61 C H sing 1.09 N N
29 C6 H62 C H sing 1.09 N N
30 S2 C7 S C sing 1.76 N Y
31 N2 HN21 N H sing 0.97 N N
32 N2 HN22 N H sing 0.97 N N
33 C7 C8 C C doub 1.33 N Y
34 C8 H8 C H sing 1.08 N N
35 S3 O2 S O doub 1.42 N N
36 S3 O5 S O doub 1.42 N N
37 S3 N3 S N sing 1.67 N N
38 N3 C2 N C sing 1.47 N N
39 N1 HN1 N H sing 1.01 N N
40 C2 H21 C H sing 1.09 N N
41 C2 H22 C H sing 1.09 N N
42 O1 C1 O C sing 1.43 N N
43 C1 H11A C H sing 1.09 N N
44 C1 H12 C H sing 1.09 N N
45 C1 H13 C H sing 1.09 N N



BZ1 : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
BZ1 3znc Open in New Window Bound ligand 1 1
BZ1 4m2r Open in New Window Bound ligand 1 1
BZ1 4m2v Open in New Window Bound ligand 1 1
BZ1 6bbs Open in New Window Bound ligand 1 1