Chemical Components in the PDB

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C1K : Summary

Code

C1K

One-letter code

X

Molecule name

(1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
OpenEye OEToolkits 1.9.2 (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

Formula

C12 H23 N O4

Formal charge

0

Molecular weight

245.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC2C(NC1CCCCC1)C(C(O)C2O)CO
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NC2CCCCC2
SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)NC2C(C(C(C2O)O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

IUPAC InChI

InChI=1S/C12H23NO4/c14-6-8-9(11(16)12(17)10(8)15)13-7-4-2-1-3-5-7/h7-17H,1-6H2/t8-,9+,10+,11-,12-/m0/s1

IUPAC InChI key

ODXSPHZWZNYGJU-KNZXXDILSA-N
C1K

wwPDB Information

Atom count

40 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



C1K : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAI C CAI N N N 0 -2.864 -0.036 -1.351
2 CAF C CAF N N N 0 -4.237 -0.603 -0.984
3 CAE C CAE N N N 0 -4.856 0.243 0.132
4 CAG C CAG N N N 0 -3.945 0.21 1.361
5 CAJ C CAJ N N N 0 -2.572 0.777 0.994
6 CAL C CAL N N N 0 -1.954 -0.068 -0.122
7 NAK N NAK N N N 0 -0.636 0.476 -0.474
8 CAQ C CAQ R N N 0 0.407 -0.05 0.417
9 CAO C CAO S N N 0 0.935 -1.395 -0.124
10 OAD O OAD N N N 0 0.308 -2.487 0.551
11 CAM C CAM S N N 0 2.451 -1.362 0.191
12 OAB O OAB N N N 0 3.17 -2.228 -0.689
13 CAN C CAN R N N 0 2.823 0.119 -0.072
14 OAC O OAC N N N 0 4.001 0.475 0.654
15 CAP C CAP R N N 0 1.607 0.912 0.45
16 CAH C CAH N N N 0 1.339 2.116 -0.455
17 OAA O OAA N N N 0 2.407 3.057 -0.326
18 HAI1 H HAI1 N N N 0 -2.423 -0.638 -2.145
19 HAI2 H HAI2 N N N 0 -2.976 0.993 -1.694
20 HAF1 H HAF1 N N N 0 -4.886 -0.58 -1.859
21 HAF2 H HAF2 N N N 0 -4.125 -1.631 -0.641
22 HAL H HAL N N N 0 -1.842 -1.097 0.221
23 HAE1 H HAE1 N N N 0 -4.967 1.271 -0.211
24 HAE2 H HAE2 N N N 0 -5.834 -0.161 0.394
25 HAG1 H HAG1 N N N 0 -4.386 0.812 2.155
26 HAG2 H HAG2 N N N 0 -3.834 -0.818 1.704
27 HAJ1 H HAJ1 N N N 0 -2.684 1.806 0.651
28 HAJ2 H HAJ2 N N N 0 -1.924 0.754 1.869
29 HAK H HAK N N N 0 -0.414 0.289 -1.441
30 HAQ H HAQ N N N 0 0.0060 -0.183 1.422
31 HAO H HAO N N N 0 0.768 -1.465 -1.199
32 HAP H HAP N N N 0 1.79 1.246 1.472
33 HAD H HAD N N N 0 0.603 -3.357 0.25
34 HAM H HAM N N N 0 2.636 -1.63 1.231
35 HAB H HAB N N N 0 4.125 -2.243 -0.533
36 HAN H HAN N N N 0 2.965 0.293 -1.138
37 HAC H HAC N N N 0 4.785 -0.035 0.406
38 HAH1 H HAH1 N N N 0 1.271 1.784 -1.491
39 HAH2 H HAH2 N N N 0 0.401 2.589 -0.163
40 HAA H HAA N N N 0 2.303 3.847 -0.874



C1K : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAI CAF C C sing 1.53 N N
2 CAI CAL C C sing 1.53 N N
3 CAF CAE C C sing 1.53 N N
4 CAE CAG C C sing 1.53 N N
5 CAJ CAG C C sing 1.53 N N
6 CAJ CAL C C sing 1.53 N N
7 CAL NAK C N sing 1.47 N N
8 NAK CAQ N C sing 1.47 N N
9 CAQ CAO C C sing 1.54 N N
10 CAQ CAP C C sing 1.54 N N
11 CAO OAD C O sing 1.43 N N
12 CAO CAM C C sing 1.55 N N
13 CAM OAB C O sing 1.43 N N
14 CAM CAN C C sing 1.55 N N
15 CAN OAC C O sing 1.43 N N
16 CAN CAP C C sing 1.54 N N
17 CAP CAH C C sing 1.53 N N
18 CAH OAA C O sing 1.43 N N
19 CAI HAI1 C H sing 1.09 N N
20 CAI HAI2 C H sing 1.09 N N
21 CAF HAF1 C H sing 1.09 N N
22 CAF HAF2 C H sing 1.09 N N
23 CAL HAL C H sing 1.09 N N
24 CAE HAE1 C H sing 1.09 N N
25 CAE HAE2 C H sing 1.09 N N
26 CAG HAG1 C H sing 1.09 N N
27 CAG HAG2 C H sing 1.09 N N
28 CAJ HAJ1 C H sing 1.09 N N
29 CAJ HAJ2 C H sing 1.09 N N
30 NAK HAK N H sing 1.01 N N
31 CAQ HAQ C H sing 1.09 N N
32 CAO HAO C H sing 1.09 N N
33 CAP HAP C H sing 1.09 N N
34 OAD HAD O H sing 0.97 N N
35 CAM HAM C H sing 1.09 N N
36 OAB HAB O H sing 0.97 N N
37 CAN HAN C H sing 1.09 N N
38 OAC HAC O H sing 0.97 N N
39 CAH HAH1 C H sing 1.09 N N
40 CAH HAH2 C H sing 1.09 N N
41 OAA HAA O H sing 0.97 N N



C1K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C1K 3zj7 Open in New Window Bound ligand 2 1