Chemical Components in the PDB

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NCF : Summary

Code

NCF

One-letter code

X

Molecule name

(2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[(1R)-2-oxo-1-{[(thiophen-2-yl)acetyl]amino}ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{R})-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

Formula

C13 H14 N2 O5 S2

Formal charge

0

Molecular weight

342.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S1CCC(C(O)=O)=NC1C(C=O)NC(=O)Cc2cccs2
SMILES CACTVS 3.385 OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCCC(=N2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)CC(=O)NC(C2N=C(CCS2)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCCC(=N2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)CC(=O)N[C@@H]([C@@H]2N=C(CCS2)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H14N2O5S2/c16-9(6-7-2-1-4-21-7)15-10(13(19)20)11-14-8(12(17)18)3-5-22-11/h1-2,4,10-11H,3,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1

IUPAC InChI key

LNPNJPUNJYVKHH-WDEREUQCSA-N
NCF

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-01

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



NCF : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 S1 S S1 N N N 0 -3.353 1.481 -0.658
2 C2 C C2 N N N 0 -4.799 0.451 -0.249
3 C3 C C3 N N N 0 -4.437 -1.005 -0.55
4 C4 C C4 N N N 0 -3.12 -1.38 0.039
5 C4' C C4' N N N 0 -2.893 -2.838 0.175
6 O4A O O4A N N N 0 -1.737 -3.294 0.695
7 O4B O O4B N N N 0 -3.749 -3.622 -0.181
8 N5 N N5 N N N 0 -2.179 -0.666 0.434
9 C6 C C6 R N N 0 -2.102 0.789 0.465
10 C7 C C7 R N N 0 -0.709 1.236 0.015
11 C8 C C8 N N N 0 -0.59 2.731 0.159
12 O9 O O9 N N N 0 0.255 3.203 0.882
13 N10 N N10 N N N 0 0.305 0.583 0.846
14 C11 C C11 N N N 0 1.552 0.4 0.369
15 O12 O O12 N N N 0 1.835 0.776 -0.749
16 C13 C C13 N N N 0 2.596 -0.271 1.224
17 C14 C C14 N Y N 0 3.894 -0.352 0.462
18 C15 C C15 N Y N 0 4.851 0.576 0.474
19 C16 C C16 N Y N 0 5.957 0.283 -0.305
20 C17 C C17 N Y N 0 5.898 -0.883 -0.949
21 S19 S S19 N Y N 0 4.38 -1.688 -0.573
22 H2C1 H H2C1 N N N 0 -5.043 0.561 0.808
23 H2C2 H H2C2 N N N 0 -5.652 0.753 -0.858
24 H3C1 H H3C1 N N N 0 -5.208 -1.656 -0.137
25 H3C2 H H3C2 N N N 0 -4.396 -1.145 -1.63
26 H4A H H4A N N N 0 -1.635 -4.253 0.764
27 H6 H H6 N N N 0 -2.288 1.142 1.479
28 H7 H H7 N N N 0 -0.558 0.958 -1.028
29 H10 H H10 N N N 0 0.079 0.282 1.741
30 H131 H H131 N N N 0 2.745 0.307 2.136
31 H132 H H132 N N N 0 2.263 -1.277 1.482
32 H15 H H15 N N N 0 4.77 1.488 1.048
33 H16 H H16 N N N 0 6.804 0.949 -0.385
34 H17 H H17 N N N 0 6.666 -1.274 -1.6
35 OXY O OXY N N Y 0 -1.424 3.538 -0.516
36 HXY H HXY N N Y 0 -1.309 4.49 -0.391



NCF : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S1 C2 S C sing 1.82 N N
2 S1 C6 S C sing 1.82 N N
3 C2 C3 C C sing 1.53 N N
4 C2 H2C1 C H sing 1.09 N N
5 C2 H2C2 C H sing 1.09 N N
6 C3 C4 C C sing 1.49 N N
7 C3 H3C1 C H sing 1.09 N N
8 C3 H3C2 C H sing 1.09 N N
9 C4 C4' C C sing 1.48 N N
10 C4 N5 C N doub 1.25 N N
11 C4' O4A C O sing 1.35 N N
12 C4' O4B C O doub 1.21 N N
13 O4A H4A O H sing 0.97 N N
14 N5 C6 N C sing 1.46 N N
15 C6 C7 C C sing 1.53 N N
16 C6 H6 C H sing 1.09 N N
17 C7 C8 C C sing 1.51 N N
18 C7 N10 C N sing 1.46 N N
19 C7 H7 C H sing 1.09 N N
20 C8 O9 C O doub 1.21 N N
21 N10 C11 N C sing 1.35 N N
22 N10 H10 N H sing 0.97 N N
23 C11 O12 C O doub 1.21 N N
24 C11 C13 C C sing 1.51 N N
25 C13 C14 C C sing 1.51 N N
26 C13 H131 C H sing 1.09 N N
27 C13 H132 C H sing 1.09 N N
28 C14 C15 C C doub 1.33 N Y
29 C14 S19 C S sing 1.76 N Y
30 C15 C16 C C sing 1.38 N Y
31 C15 H15 C H sing 1.08 N N
32 C16 C17 C C doub 1.33 N Y
33 C16 H16 C H sing 1.08 N N
34 C17 S19 C S sing 1.76 N Y
35 C17 H17 C H sing 1.08 N N
36 C8 OXY C O sing 1.34 N N
37 OXY HXY O H sing 0.97 N N



NCF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NCF 1w8y Open in New Window Bound ligand 4 1