Chemical Components in the PDB

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BTN : Summary

Code

BTN

One-letter code

X

Molecule name

BIOTIN

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits 1.7.6 5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Formula

C10 H16 N2 O3 S

Formal charge

0

Molecular weight

244.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC2C(SCC2N1)CCCCC(=O)O
SMILES CACTVS 3.385 OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES OpenEye OEToolkits 1.7.6 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Canonical SMILES CACTVS 3.385 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2

IUPAC InChI

InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

IUPAC InChI key

YBJHBAHKTGYVGT-ZKWXMUAHSA-N

Is part of

B0F
BTN

wwPDB Information

Atom count

32 (16 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

2014-04-29

Status

Released

Obsoleted

Not Assigned



BTN : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C11 N N N 0 5.089 -0.28 0.173
2 O11 O O11 N N N 0 4.956 -1.473 0.03
3 O12 O O12 N N Y 0 6.299 0.233 0.444
4 C10 C C10 N N N 0 3.896 0.631 0.039
5 C9 C C9 N N N 0 2.651 -0.2 -0.276
6 C8 C C8 N N N 0 1.44 0.725 -0.412
7 C7 C C7 N N N 0 0.196 -0.106 -0.727
8 C2 C C2 S N N 0 -1.015 0.819 -0.863
9 S1 S S1 N N N 0 -1.419 1.604 0.751
10 C6 C C6 N N N 0 -3.205 1.827 0.371
11 C5 C C5 R N N 0 -3.53 0.581 -0.476
12 N1 N N1 N N N 0 -3.97 -0.507 0.412
13 C3 C C3 N N N 0 -3.141 -1.549 0.271
14 O3 O O3 N N N 0 -3.271 -2.589 0.888
15 N2 N N2 N N N 0 -2.154 -1.343 -0.612
16 C4 C C4 S N N 0 -2.289 0.01 -1.175
17 HO2 H HO2 N N Y 0 7.034 -0.391 0.517
18 H101 H H101 N N N 0 3.745 1.171 0.974
19 H102 H H102 N N N 0 4.071 1.343 -0.767
20 H91 H H91 N N N 0 2.802 -0.74 -1.211
21 H92 H H92 N N N 0 2.476 -0.912 0.53
22 H81 H H81 N N N 0 1.289 1.265 0.523
23 H82 H H82 N N N 0 1.616 1.437 -1.218
24 H71 H H71 N N N 0 0.346 -0.646 -1.662
25 H72 H H72 N N N 0 0.02 -0.818 0.079
26 H2 H H2 N N N 0 -0.838 1.576 -1.627
27 H61 H H61 N N N 0 -3.797 1.837 1.286
28 H62 H H62 N N N 0 -3.367 2.738 -0.205
29 H5 H H5 N N N 0 -4.307 0.812 -1.205
30 HN1 H HN1 N N N 0 -4.738 -0.474 1.004
31 HN2 H HN2 N N N 0 -1.462 -1.982 -0.843
32 H4 H H4 N N N 0 -2.451 -0.038 -2.252



BTN : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 O11 C O doub 1.21 N N
2 C11 O12 C O sing 1.34 N N
3 C11 C10 C C sing 1.51 N N
4 O12 HO2 O H sing 0.97 N N
5 C10 C9 C C sing 1.53 N N
6 C10 H101 C H sing 1.09 N N
7 C10 H102 C H sing 1.09 N N
8 C9 C8 C C sing 1.53 N N
9 C9 H91 C H sing 1.09 N N
10 C9 H92 C H sing 1.09 N N
11 C8 C7 C C sing 1.53 N N
12 C8 H81 C H sing 1.09 N N
13 C8 H82 C H sing 1.09 N N
14 C7 C2 C C sing 1.53 N N
15 C7 H71 C H sing 1.09 N N
16 C7 H72 C H sing 1.09 N N
17 C2 S1 C S sing 1.84 N N
18 C2 C4 C C sing 1.54 N N
19 C2 H2 C H sing 1.09 N N
20 S1 C6 S C sing 1.84 N N
21 C6 C5 C C sing 1.54 N N
22 C6 H61 C H sing 1.09 N N
23 C6 H62 C H sing 1.09 N N
24 C5 N1 C N sing 1.47 N N
25 C5 C4 C C sing 1.53 N N
26 C5 H5 C H sing 1.09 N N
27 N1 C3 N C sing 1.34 N N
28 N1 HN1 N H sing 0.97 N N
29 C3 O3 C O doub 1.22 N N
30 C3 N2 C N sing 1.34 N N
31 N2 C4 N C sing 1.47 N N
32 N2 HN2 N H sing 0.97 N N
33 C4 H4 C H sing 1.09 N N



BTN : Used in PDB Entries

Total Number of PDB Entries: 112
Ligand Code PDB Entry ID Type Total Distinct
BTN 1avd Open in New Window Bound ligand 2 1
BTN 1bdo Open in New Window Bound ligand 1 1
BTN 1bib Open in New Window Bound ligand 1 1
BTN 1df8 Open in New Window Bound ligand 2 1
BTN 1f27 Open in New Window Bound ligand 1 1
BTN 1hxd Open in New Window Bound ligand 2 1
BTN 1kqs Open in New Window Bound ligand 1 1
BTN 1luq Open in New Window Bound ligand 2 1
BTN 1mep Open in New Window Bound ligand 4 1
BTN 1mk5 Open in New Window Bound ligand 2 1
BTN 1n43 Open in New Window Bound ligand 4 1
BTN 1n9m Open in New Window Bound ligand 4 1
BTN 1ndj Open in New Window Bound ligand 4 1
BTN 1nqm Open in New Window Bound ligand 4 1
BTN 1stp Open in New Window Bound ligand 1 1
BTN 1swd Open in New Window Bound ligand 2 1
BTN 1swe Open in New Window Bound ligand 4 1
BTN 1swg Open in New Window Bound ligand 4 1
BTN 1swk Open in New Window Bound ligand 3 1
BTN 1swn Open in New Window Bound ligand 3 1
BTN 1swp Open in New Window Bound ligand 3 1
BTN 1swr Open in New Window Bound ligand 4 1
BTN 1swt Open in New Window Bound ligand 2 1
BTN 1vq6 Open in New Window Polymer component 1 1
BTN 1vqn Open in New Window Polymer component 1 1
BTN 1wbi Open in New Window Bound ligand 8 1
BTN 1wpy Open in New Window Bound ligand 2 1
BTN 1xny Open in New Window Bound ligand 2 1
BTN 1y52 Open in New Window Bound ligand 2 1
BTN 1y55 Open in New Window Bound ligand 2 1
BTN 2avi Open in New Window Bound ligand 2 1
BTN 2b8g Open in New Window Bound ligand 1 1
BTN 2bdo Open in New Window Bound ligand 1 1
BTN 2c1q Open in New Window Bound ligand 1 1
BTN 2c4i Open in New Window Bound ligand 2 1
BTN 2dth Open in New Window Bound ligand 2 1
BTN 2dto Open in New Window Bound ligand 2 1
BTN 2dxt Open in New Window Bound ligand 2 1
BTN 2ej9 Open in New Window Bound ligand 1 1
BTN 2ejf Open in New Window Bound ligand 3 1
BTN 2ejg Open in New Window Bound ligand 2 1
BTN 2f01 Open in New Window Bound ligand 2 1
BTN 2fyk Open in New Window Bound ligand 2 1
BTN 2gh7 Open in New Window Bound ligand 2 1
BTN 2izf Open in New Window Bound ligand 2 1
BTN 2izg Open in New Window Bound ligand 2 1
BTN 2izh Open in New Window Bound ligand 2 1
BTN 2izi Open in New Window Bound ligand 1 1
BTN 2izj Open in New Window Bound ligand 1 1
BTN 2jgs Open in New Window Bound ligand 4 1
BTN 2rtd Open in New Window Bound ligand 2 1
BTN 2rte Open in New Window Bound ligand 2 1
BTN 2rtf Open in New Window Bound ligand 2 1
BTN 2rtg Open in New Window Bound ligand 2 1
BTN 2uyw Open in New Window Bound ligand 2 1
BTN 2uz2 Open in New Window Bound ligand 1 1
BTN 2y3f Open in New Window Bound ligand 1 1
BTN 2zgw Open in New Window Bound ligand 2 1
BTN 2zsc Open in New Window Bound ligand 2 1
BTN 3d9l Open in New Window Polymer component 2 1
BTN 3efr Open in New Window Bound ligand 2 1
BTN 3efs Open in New Window Bound ligand 2 1
BTN 3ew2 Open in New Window Bound ligand 7 1
BTN 3g8c Open in New Window Bound ligand 2 1
BTN 3ib9 Open in New Window Bound ligand 2 1
BTN 3mg5 Open in New Window Bound ligand 4 1
BTN 3o34 Open in New Window Bound ligand 1 1
BTN 3rdm Open in New Window Bound ligand 1 1
BTN 3rdo Open in New Window Bound ligand 1 1
BTN 3rky Open in New Window Bound ligand 1 1
BTN 3ry2 Open in New Window Bound ligand 2 1
BTN 3szj Open in New Window Bound ligand 2 1
BTN 3t2w Open in New Window Bound ligand 1 1
BTN 3t6f Open in New Window Bound ligand 2 1
BTN 3v8k Open in New Window Bound ligand 1 1
BTN 3wyp Open in New Window Bound ligand 2 1
BTN 3wyq Open in New Window Bound ligand 2 1
BTN 3wzn Open in New Window Bound ligand 2 1
BTN 4bbo Open in New Window Bound ligand 4 1
BTN 4bcs Open in New Window Bound ligand 2 1
BTN 4bj8 Open in New Window Bound ligand 16 1
BTN 4dve Open in New Window Bound ligand 3 1
BTN 4ekv Open in New Window Bound ligand 1 1
BTN 4gd9 Open in New Window Bound ligand 4 1
BTN 4gda Open in New Window Bound ligand 2 1
BTN 4ggz Open in New Window Bound ligand 4 1
BTN 4irw Open in New Window Bound ligand 1 1
BTN 4jnj Open in New Window Bound ligand 4 1
BTN 4jxt Open in New Window Polymer component 1 1
BTN 4loc Open in New Window Bound ligand 4 1
BTN 4mfe Open in New Window Bound ligand 4 1
BTN 4q6s Open in New Window Polymer component 2 1
BTN 4q94 Open in New Window Polymer component 2 1
BTN 4q96 Open in New Window Polymer component 2 1
BTN 4wvp Open in New Window Polymer component 1 1
BTN 4yvb Open in New Window Bound ligand 4 1
BTN 4z28 Open in New Window Bound ligand 2 1
BTN 5l20 Open in New Window Polymer component 1 1
BTN 5vyw Open in New Window Bound ligand 1 1
BTN 6aul Open in New Window Bound ligand 1 1
BTN 6bi2 Open in New Window Bound ligand 2 1
BTN 6hdt Open in New Window Bound ligand 4 1
BTN 6j6j Open in New Window Bound ligand 4 1
BTN 6m9b Open in New Window Bound ligand 4 1
BTN 6njz Open in New Window Bound ligand 1 1
BTN 6nkp Open in New Window Bound ligand 1 1
BTN 6rqs Open in New Window Polymer component 1 1
BTN 6uc3 Open in New Window Bound ligand 2 1
BTN 6udc Open in New Window Bound ligand 4 1
BTN 6vjk Open in New Window Bound ligand 12 1
BTN 6vjl Open in New Window Bound ligand 1 1
BTN 6xkb Open in New Window Polymer component 5 1
BTN 6ixd Open in New Window Sub-component 1 1