Chemical Components in the PDB

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KOR : Summary

Code

KOR

One-letter code

M

Molecule name

L-HOMOCYSTEINE-S-N-S-L-CYSTEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 S-({(R)-[(2R)-2-amino-2-carboxyethyl]sulfinyl}amino)-L-homocysteine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-[[(R)-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfinyl]amino]sulfanyl-butanoic acid

Formula

C7 H15 N3 O5 S2

Formal charge

0

Molecular weight

285.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(NSCCC(N)C(=O)O)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](CCSN[S](=O)C[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CSNS(=O)CC(C(=O)O)N)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCSN[S@](=O)C[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CSN[S@](=O)C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-16-10-17(15)3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1

IUPAC InChI key

XTMCQXZWONKOFP-QJBRIOCBSA-N
KOR

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

MET

Defined at

2006-03-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



KOR : 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 OAO O OAO N N N 0 0.385 -3.451 -3.483
2 CAN C CAN N N N 0 1.382 -2.892 -2.757
3 OAQ O OAQ N N N 0 2.019 -1.923 -3.157
4 CAJ C CAJ S N N 0 1.6 -3.525 -1.391
5 NAK N NAK N N N 0 2.711 -2.939 -0.686
6 CAI C CAI N N N 0 0.322 -3.517 -0.54
7 C C C N N N 0 -5.128 1.959 3.005
8 O O O N N N 0 -4.679 2.725 3.847
9 OXT O OXT N N Y 0 -5.858 0.856 3.31
10 N N N N N N 0 -4.895 3.511 1.208
11 OAA O OAA N N N 0 -4.738 -0.982 0.61
12 CAH C CAH N N N 0 -0.25 -2.116 -0.307
13 SAG S SAG N N N 0 -1.75 -2.209 0.714
14 NAF N NAF N N N 0 -2.108 -0.595 0.78
15 SAE S SAE R N N 0 -3.632 -0.362 1.414
16 CB C CB N N N 0 -3.633 1.414 1.059
17 CA C CA R N N 0 -4.933 2.078 1.507
18 HAO H HAO N N N 0 0.212 -3.024 -4.348
19 HAJ H HAJ N N N 0 1.893 -4.564 -1.584
20 HAK1 H 1HAK N N N 0 3.403 -3.543 -0.275
21 HAK2 H 2HAK N N N 0 2.676 -1.963 -0.442
22 HAI3 H 1HAI N N N 0 0.545 -3.985 0.429
23 HAI2 H 2HAI N N N 0 -0.433 -4.144 -1.032
24 HXT H HXT N N Y 0 -5.979 0.753 4.278
25 H H 1HN N N N 0 -4.965 4.147 1.97
26 H2 H 2HN N N Y 0 -5.007 3.791 0.26
27 HAH3 H 1HAH N N N 0 0.472 -1.478 0.211
28 HAH2 H 2HAH N N N 0 -0.513 -1.635 -1.253
29 HAF H HAF N N N 0 -1.342 -0.078 1.209
30 HB3 H 1HBC N N N 0 -3.5 1.504 -0.024
31 HB2 H 2HBC N N N 0 -2.757 1.847 1.553
32 HA H HA N N N 0 -5.803 1.652 0.994



KOR : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAO CAN O C sing 1.35 N N
2 OAO HAO O H sing 0.98 N N
3 CAN OAQ C O doub 1.23 N N
4 CAN CAJ C C sing 1.52 N N
5 CAJ NAK C N sing 1.44 N N
6 CAJ CAI C C sing 1.54 N N
7 CAJ HAJ C H sing 1.1 N N
8 NAK HAK1 N H sing 1.01 N N
9 NAK HAK2 N H sing 1.01 N N
10 CAI CAH C C sing 1.53 N N
11 CAI HAI3 C H sing 1.1 N N
12 CAI HAI2 C H sing 1.1 N N
13 C O C O doub 1.22 N N
14 C OXT C O sing 1.36 N N
15 C CA C C sing 1.52 N N
16 OXT HXT O H sing 0.98 N N
17 N CA N C sing 1.46 N N
18 N H N H sing 1.0 N N
19 N H2 N H sing 0.99 N N
20 OAA SAE O S doub 1.5 N N
21 CAH SAG C S sing 1.82 N N
22 CAH HAH3 C H sing 1.09 N N
23 CAH HAH2 C H sing 1.09 N N
24 SAG NAF S N sing 1.65 N N
25 NAF SAE N S sing 1.67 N N
26 NAF HAF N H sing 1.02 N N
27 SAE CB S C sing 1.81 N N
28 CB CA C C sing 1.53 N N
29 CB HB3 C H sing 1.09 N N
30 CB HB2 C H sing 1.09 N N
31 CA HA C H sing 1.1 N N



KOR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KOR 2ci1 Open in New Window Polymer component 1 1