Chemical Components in the PDB

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BNU : Summary

Code

BNU

One-letter code

X

Molecule name

6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 1.7.6 6-bromanyl-1-ethyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid

Formula

C16 H18 Br N3 O3

Formal charge

0

Molecular weight

380.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC
SMILES CACTVS 3.370 CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
SMILES OpenEye OEToolkits 1.7.6 CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O
Canonical SMILES CACTVS 3.370 CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O

IUPAC InChI

InChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

IUPAC InChI key

DAPHRWWQHCSXBW-UHFFFAOYSA-N
BNU

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-05

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned



BNU : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 BR BR BR N N N 0 2.326 2.477 -0.132
2 CAP C CAP N Y N 0 0.963 1.17 -0.027
3 CAF C CAF N Y N 0 -0.347 1.554 -0.039
4 CAT C CAT N Y N 0 -1.354 0.588 0.032
5 CAS C CAS N N N 0 -2.776 0.97 0.021
6 OAC O OAC N N N 0 -3.119 2.138 -0.051
7 CAQ C CAQ N N N 0 -3.766 -0.116 0.1
8 CAO C CAO N N N 0 -5.205 0.183 0.093
9 OAD O OAD N N N 0 -6.014 -0.722 0.158
10 OAB O OAB N N N 0 -5.628 1.46 0.016
11 CAH C CAH N N N 0 -3.322 -1.42 0.179
12 NAW N NAW N N N 0 -2.018 -1.73 0.187
13 CAI C CAI N N N 0 -1.633 -3.141 0.274
14 CAA C CAA N N N 0 -1.512 -3.724 -1.136
15 CAU C CAU N Y N 0 -1.024 -0.777 0.116
16 CAG C CAG N Y N 0 0.314 -1.152 0.128
17 CAR C CAR N Y N 0 1.301 -0.182 0.056
18 NAV N NAV N N N 0 2.641 -0.559 0.061
19 CAL C CAL N N N 0 3.002 -1.204 1.332
20 CAJ C CAJ N N N 0 4.497 -1.531 1.328
21 NAN N NAN N N N 0 4.801 -2.409 0.191
22 CAK C CAK N N N 0 4.44 -1.765 -1.08
23 CAM C CAM N N N 0 2.945 -1.438 -1.077
24 H1 H H1 N N N 0 -0.604 2.601 -0.103
25 H2 H H2 N N N 0 -6.583 1.607 0.015
26 H3 H H3 N N N 0 -4.048 -2.217 0.237
27 H4 H H4 N N N 0 -0.674 -3.225 0.785
28 H5 H H5 N N N 0 -2.391 -3.691 0.831
29 H6 H H6 N N N 0 -1.225 -4.773 -1.071
30 H7 H H7 N N N 0 -2.47 -3.64 -1.647
31 H8 H H8 N N N 0 -0.753 -3.173 -1.692
32 H9 H H9 N N N 0 0.584 -2.195 0.192
33 H10 H H10 N N N 0 2.779 -0.529 2.158
34 H11 H H11 N N N 0 2.429 -2.124 1.449
35 H12 H H12 N N N 0 5.071 -0.608 1.239
36 H13 H H13 N N N 0 4.761 -2.035 2.258
37 H14 H H14 N N N 0 4.338 -3.301 0.288
38 H16 H H16 N N N 0 5.014 -0.845 -1.197
39 H17 H H17 N N N 0 4.664 -2.44 -1.906
40 H18 H H18 N N N 0 2.372 -2.361 -0.987
41 H19 H H19 N N N 0 2.681 -0.934 -2.006



BNU : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAD CAO O C doub 1.22 N N
2 OAB CAO O C sing 1.35 N N
3 CAO CAQ C C sing 1.47 N N
4 CAQ CAH C C doub 1.38 N N
5 CAQ CAS C C sing 1.47 N N
6 OAC CAS O C doub 1.22 N N
7 CAH NAW C N sing 1.34 N N
8 CAS CAT C C sing 1.47 N N
9 CAT CAU C C doub 1.41 N Y
10 CAT CAF C C sing 1.4 N Y
11 NAW CAU N C sing 1.38 N N
12 NAW CAI N C sing 1.47 N N
13 CAA CAI C C sing 1.53 N N
14 CAU CAG C C sing 1.39 N Y
15 CAF CAP C C doub 1.37 N Y
16 CAG CAR C C doub 1.39 N Y
17 CAP CAR C C sing 1.4 N Y
18 CAP BR C BR sing 1.89 N N
19 CAR NAV C N sing 1.39 N N
20 NAV CAM N C sing 1.47 N N
21 NAV CAL N C sing 1.47 N N
22 CAM CAK C C sing 1.53 N N
23 CAK NAN C N sing 1.47 N N
24 CAL CAJ C C sing 1.53 N N
25 CAJ NAN C N sing 1.47 N N
26 CAF H1 C H sing 1.08 N N
27 OAB H2 O H sing 0.97 N N
28 CAH H3 C H sing 1.08 N N
29 CAI H4 C H sing 1.09 N N
30 CAI H5 C H sing 1.09 N N
31 CAA H6 C H sing 1.09 N N
32 CAA H7 C H sing 1.09 N N
33 CAA H8 C H sing 1.09 N N
34 CAG H9 C H sing 1.08 N N
35 CAL H10 C H sing 1.09 N N
36 CAL H11 C H sing 1.09 N N
37 CAJ H12 C H sing 1.09 N N
38 CAJ H13 C H sing 1.09 N N
39 NAN H14 N H sing 1.01 N N
40 CAK H16 C H sing 1.09 N N
41 CAK H17 C H sing 1.09 N N
42 CAM H18 C H sing 1.09 N N
43 CAM H19 C H sing 1.09 N N



BNU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BNU 3vvp Open in New Window Bound ligand 1 1