Chemical Components in the PDB

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4WC : Summary

Code

4WC

One-letter code

X

Molecule name

(S)-CYCLOHEXYL LACTIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-cyclohexyl-2-hydroxypropanoic acid
OpenEye OEToolkits 1.9.2 (2S)-3-cyclohexyl-2-oxidanyl-propanoic acid

Formula

C9 H16 O3

Formal charge

0

Molecular weight

172.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)CC1CCCCC1
SMILES CACTVS 3.385 O[CH](CC1CCCCC1)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)CC(C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](CC1CCCCC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)C[C@@H](C(=O)O)O

IUPAC InChI

InChI=1S/C9H16O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8,10H,1-6H2,(H,11,12)/t8-/m0/s1

IUPAC InChI key

WMHUKKRNWMPXKB-QMMMGPOBSA-N
4WC

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-09

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



4WC : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAD C CAD N N N 0 -1.932 0.381 -1.348
2 CAC C CAC N N N 0 -3.342 0.648 -0.817
3 CAB C CAB N N N 0 -3.75 -0.477 0.136
4 CAG C CAG N N N 0 -2.767 -0.535 1.307
5 CAF C CAF N N N 0 -1.357 -0.802 0.776
6 CAE C CAE N N N 0 -0.949 0.323 -0.177
7 CAH C CAH N N N 0 0.461 0.056 -0.707
8 CAI C CAI S N N 0 1.462 0.121 0.448
9 CBM C CBM N N N 0 2.831 -0.262 -0.051
10 OBO O OBO N N N 0 3.059 -1.508 -0.495
11 OBN O OBN N N N 0 3.724 0.552 -0.051
12 O3 O O3 N N Y 0 1.5 1.451 0.97
13 HAD1 H HAD1 N N N 0 -1.918 -0.569 -1.881
14 HAD2 H HAD2 N N N 0 -1.641 1.183 -2.027
15 HAC1 H HAC1 N N N 0 -3.355 1.599 -0.284
16 HAC2 H HAC2 N N N 0 -4.042 0.69 -1.651
17 HAE H HAE N N N 0 -0.962 1.273 0.356
18 HAB1 H HAB1 N N N 0 -4.754 -0.287 0.514
19 HAB2 H HAB2 N N N 0 -3.736 -1.428 -0.398
20 HAG1 H HAG1 N N N 0 -2.78 0.415 1.84
21 HAG2 H HAG2 N N N 0 -3.057 -1.337 1.985
22 HAF1 H HAF1 N N N 0 -0.657 -0.844 1.61
23 HAF2 H HAF2 N N N 0 -1.343 -1.753 0.243
24 HAH1 H HAH1 N N N 0 0.496 -0.934 -1.163
25 HAH2 H HAH2 N N N 0 0.717 0.808 -1.453
26 HAI H HAI N N N 0 1.155 -0.569 1.234
27 H3 H H3 N N N 0 1.766 2.12 0.324
28 HBO H HBO N N N 0 3.953 -1.707 -0.805



4WC : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAD CAC C C sing 1.53 N N
2 CAD CAE C C sing 1.53 N N
3 CAC CAB C C sing 1.53 N N
4 CAB CAG C C sing 1.53 N N
5 CAG CAF C C sing 1.53 N N
6 CAF CAE C C sing 1.53 N N
7 CAE CAH C C sing 1.53 N N
8 CAH CAI C C sing 1.53 N N
9 CAI CBM C C sing 1.51 N N
10 CAI O3 C O sing 1.43 N N
11 CBM OBO C O sing 1.34 N N
12 CBM OBN C O doub 1.21 N N
13 CAD HAD1 C H sing 1.09 N N
14 CAD HAD2 C H sing 1.09 N N
15 CAC HAC1 C H sing 1.09 N N
16 CAC HAC2 C H sing 1.09 N N
17 CAE HAE C H sing 1.09 N N
18 CAB HAB1 C H sing 1.09 N N
19 CAB HAB2 C H sing 1.09 N N
20 CAG HAG1 C H sing 1.09 N N
21 CAG HAG2 C H sing 1.09 N N
22 CAF HAF1 C H sing 1.09 N N
23 CAF HAF2 C H sing 1.09 N N
24 CAH HAH1 C H sing 1.09 N N
25 CAH HAH2 C H sing 1.09 N N
26 CAI HAI C H sing 1.09 N N
27 O3 H3 O H sing 0.97 N N
28 OBO HBO O H sing 0.97 N N



4WC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4WC 4c16 Open in New Window Bound ligand 2 1