Chemical Components in the PDB

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O61 : Summary

Code

O61

One-letter code

X

Molecule name

N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
OpenEye OEToolkits 1.7.2 N-[(2S)-1-[2-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]ethylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-oxidanylidene-4H-1,4-benzothiazine-7-carboxamide

Formula

C27 H24 Cl N7 O3 S

Formal charge

0

Molecular weight

562.043 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc(c(n1nnnc1)cc2)CCNC(=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5ccccc5
SMILES CACTVS 3.370 Clc1ccc(n2cnnn2)c(CCNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5
Canonical SMILES CACTVS 3.370 Clc1ccc(n2cnnn2)c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5

IUPAC InChI

InChI=1S/C27H24ClN7O3S/c28-20-7-9-23(35-16-30-33-34-35)18(13-20)10-11-29-27(38)22(12-17-4-2-1-3-5-17)32-26(37)19-6-8-21-24(14-19)39-15-25(36)31-21/h1-9,13-14,16,22H,10-12,15H2,(H,29,38)(H,31,36)(H,32,37)/t22-/m0/s1

IUPAC InChI key

IAXDWTLDVZYTHX-QFIPXVFZSA-N

Has sub-components

BXW , BXR
O61

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-25

Last modified at

2012-04-06

Status

Released

Obsoleted

Not Assigned



O61 : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C20 C C20 N N N 0 -2.577 -0.502 0.248
2 C21 C C21 N Y N 0 -3.767 0.271 -0.159
3 O22 O O22 N N N 0 -2.667 -1.34 1.124
4 C23 C C23 N Y N 0 -3.67 1.231 -1.169
5 C24 C C24 N Y N 0 -4.779 1.951 -1.551
6 C25 C C25 N Y N 0 -4.999 0.042 0.46
7 C26 C C26 N Y N 0 -6.108 0.768 0.072
8 C27 C C27 N Y N 0 -6.01 1.731 -0.937
9 N28 N N28 N N N 0 -7.114 2.466 -1.348
10 C29 C C29 N N N 0 -8.215 2.688 -0.633
11 C30 C C30 N N N 0 -8.43 2.142 0.751
12 S31 S S31 N N N 0 -7.666 0.488 0.852
13 O32 O O32 N N N 0 -9.09 3.368 -1.125
14 N19 N N19 N N N 0 -1.391 -0.278 -0.352
15 C17 C C17 S N N 0 -0.21 -1.045 0.052
16 C16 C C16 N N N 0 1.034 -0.254 -0.264
17 O39 O O39 N N N 0 0.943 0.841 -0.775
18 C18 C C18 N N N 0 -0.178 -2.371 -0.709
19 C33 C C33 N Y N 0 -1.359 -3.214 -0.301
20 C34 C C34 N Y N 0 -2.553 -3.112 -0.99
21 C38 C C38 N Y N 0 -1.247 -4.092 0.761
22 C35 C C35 N Y N 0 -3.636 -3.884 -0.615
23 C37 C C37 N Y N 0 -2.332 -4.86 1.14
24 C36 C C36 N Y N 0 -3.526 -4.758 0.45
25 C1 C C1 N Y N 0 7.55 1.664 0.431
26 C2 C C2 N Y N 0 8.22 1.445 -0.757
27 C3 C C3 N Y N 0 7.75 0.502 -1.655
28 C4 C C4 N Y N 0 6.608 -0.223 -1.364
29 C5 C C5 N Y N 0 5.934 -0.008 -0.178
30 C6 C C6 N Y N 0 6.407 0.934 0.726
31 CL7 CL CL7 N N N 0 8.593 0.23 -3.147
32 N8 N N8 N Y N 0 5.726 1.154 1.933
33 C9 C C9 N Y N 0 6.051 2.026 2.911
34 N10 N N10 N Y N 0 5.151 1.908 3.852
35 N11 N N11 N Y N 0 4.279 1.02 3.535
36 N12 N N12 N Y N 0 4.553 0.519 2.379
37 C13 C C13 N N N 0 4.691 -0.798 0.138
38 C14 C C14 N N N 0 3.457 0.003 -0.284
39 N15 N N15 N N N 0 2.248 -0.765 0.023
40 H23 H H23 N N N 0 -2.72 1.409 -1.652
41 H24 H H24 N N N 0 -4.695 2.692 -2.332
42 H25 H H25 N N N 0 -5.084 -0.701 1.239
43 HN28 H HN28 N N N 0 -7.08 2.852 -2.237
44 H30 H H30 N N N 0 -7.97 2.808 1.482
45 H30A H H30A N N N 0 -9.498 2.063 0.95
46 HN19 H HN19 N N N 0 -1.319 0.391 -1.051
47 H17 H H17 N N N 0 -0.253 -1.242 1.123
48 H18 H H18 N N N 0 -0.224 -2.176 -1.781
49 H18A H H18A N N N 0 0.745 -2.902 -0.476
50 H34 H H34 N N N 0 -2.639 -2.428 -1.823
51 H38 H H38 N N N 0 -0.314 -4.172 1.3
52 H35 H H35 N N N 0 -4.569 -3.804 -1.154
53 H37 H H37 N N N 0 -2.246 -5.543 1.972
54 H36 H H36 N N N 0 -4.372 -5.361 0.744
55 H1 H H1 N N N 0 7.918 2.4 1.13
56 H2 H H2 N N N 0 9.111 2.01 -0.986
57 H4 H H4 N N N 0 6.242 -0.959 -2.066
58 H9 H H9 N N N 0 6.898 2.696 2.916
59 H13 H H13 N N N 0 4.713 -1.743 -0.405
60 H13A H H13A N N N 0 4.647 -0.995 1.209
61 H14 H H14 N N N 0 3.434 0.948 0.259
62 H14A H H14A N N N 0 3.5 0.2 -1.355
63 HN15 H HN15 N N N 0 2.321 -1.642 0.432



O61 : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C1 C C doub 1.39 N Y
2 C2 C1 C C sing 1.38 N Y
3 C1 H1 C H sing 1.08 N N
4 C3 C2 C C doub 1.38 N Y
5 C2 H2 C H sing 1.08 N N
6 C4 C3 C C sing 1.38 N Y
7 CL7 C3 CL C sing 1.74 N N
8 C4 C5 C C doub 1.38 N Y
9 C4 H4 C H sing 1.08 N N
10 C13 C5 C C sing 1.51 N N
11 C5 C6 C C sing 1.39 N Y
12 C6 N8 C N sing 1.4 N N
13 N12 N8 N N sing 1.41 N Y
14 N8 C9 N C sing 1.35 N Y
15 N10 C9 N C doub 1.31 N Y
16 C9 H9 C H sing 1.08 N N
17 N11 N10 N N sing 1.28 N Y
18 N12 N11 N N doub 1.29 N Y
19 C13 C14 C C sing 1.53 N N
20 C13 H13 C H sing 1.09 N N
21 C13 H13A C H sing 1.09 N N
22 N15 C14 N C sing 1.46 N N
23 C14 H14 C H sing 1.09 N N
24 C14 H14A C H sing 1.09 N N
25 N15 C16 N C sing 1.35 N N
26 N15 HN15 N H sing 0.97 N N
27 C17 C16 C C sing 1.51 N N
28 C16 O39 C O doub 1.21 N N
29 C18 C17 C C sing 1.53 N N
30 C17 N19 C N sing 1.47 N N
31 C17 H17 C H sing 1.09 N N
32 C33 C18 C C sing 1.51 N N
33 C18 H18 C H sing 1.09 N N
34 C18 H18A C H sing 1.09 N N
35 N19 C20 N C sing 1.35 N N
36 N19 HN19 N H sing 0.97 N N
37 O22 C20 O C doub 1.22 N N
38 C20 C21 C C sing 1.48 N N
39 C23 C21 C C doub 1.4 N Y
40 C21 C25 C C sing 1.4 N Y
41 C23 C24 C C sing 1.38 N Y
42 C23 H23 C H sing 1.08 N N
43 C24 C27 C C doub 1.39 N Y
44 C24 H24 C H sing 1.08 N N
45 C25 C26 C C doub 1.38 N Y
46 C25 H25 C H sing 1.08 N N
47 C27 C26 C C sing 1.4 N Y
48 C26 S31 C S sing 1.76 N N
49 C27 N28 C N sing 1.39 N N
50 N28 C29 N C sing 1.33 N N
51 N28 HN28 N H sing 0.97 N N
52 C30 C29 C C sing 1.5 N N
53 C29 O32 C O doub 1.21 N N
54 S31 C30 S C sing 1.82 N N
55 C30 H30 C H sing 1.09 N N
56 C30 H30A C H sing 1.09 N N
57 C34 C33 C C doub 1.38 N Y
58 C38 C33 C C sing 1.38 N Y
59 C35 C34 C C sing 1.38 N Y
60 C34 H34 C H sing 1.08 N N
61 C36 C35 C C doub 1.38 N Y
62 C35 H35 C H sing 1.08 N N
63 C36 C37 C C sing 1.38 N Y
64 C36 H36 C H sing 1.08 N N
65 C37 C38 C C doub 1.38 N Y
66 C37 H37 C H sing 1.08 N N
67 C38 H38 C H sing 1.08 N N



O61 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O61 3sos Open in New Window Bound ligand 1 1