Chemical Components in the PDB

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HGS : Summary

Code

HGS

One-letter code

X

Molecule name

D-gamma-glutamyl-L-cysteinyl-beta-alanine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R)-2-azanyl-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C11 H19 N3 O6 S

Formal charge

0

Molecular weight

321.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 N[CH](CCC(=O)N[CH](CS)C(=O)NCCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)NC(CS)C(=O)NCCC(=O)O)C(C(=O)O)N
Canonical SMILES CACTVS 3.352 N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7+/m1/s1

IUPAC InChI key

HKBNQXMLSMKLJV-RQJHMYQMSA-N
HGS

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



HGS : 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 C1 C C1 N N N 0 -6.376 0.774 0.47
2 N1 N N1 N N N 0 -5.385 0.529 -1.735
3 C2 C C2 N N N 0 2.139 0.28 -0.207
4 N2 N N2 N N N 0 -0.27 0.18 -0.475
5 O2 O O2 N N N 0 2.07 1.299 -0.861
6 N3 N N3 N N N 0 3.335 -0.158 0.234
7 C4 C C4 N N N 0 7.013 0.666 0.218
8 O11 O O11 N N N 0 -7.172 -0.072 0.136
9 O12 O O12 N N N 0 -6.575 1.474 1.598
10 O41 O O41 N N N 0 8.204 0.231 0.658
11 O42 O O42 N N N 0 6.944 1.682 -0.434
12 CA1 C CA1 R N N 0 -5.157 1.038 -0.376
13 CA2 C CA2 R N N 0 0.888 -0.497 0.112
14 CA3 C CA3 N N N 0 4.552 0.597 -0.076
15 CA4 C CA4 N N N 0 5.762 -0.11 0.537
16 CB1 C CB1 N N N 0 -3.947 0.331 0.238
17 CB2 C CB2 N N N 0 1.002 -1.908 -0.467
18 CD1 C CD1 N N N 0 -1.496 0.003 0.056
19 OE1 O OE1 N N N 0 -1.64 -0.718 1.021
20 CG1 C CG1 N N N 0 -2.688 0.699 -0.548
21 SG2 S SG2 N N N 0 -0.504 -2.843 -0.083
22 HN1 H HN1 N N N 0 -5.562 -0.465 -1.724
23 HN1A H HN1A N N N 0 -6.138 1.025 -2.185
24 HN2 H HN2 N N N 0 -0.155 0.757 -1.247
25 HN3 H HN3 N N N 0 3.391 -0.973 0.757
26 HA1 H HA1 N N N 0 -4.969 2.111 -0.416
27 HA2 H HA2 N N N 0 0.764 -0.557 1.194
28 HA3 H HA3 N N N 0 4.676 0.657 -1.158
29 HA3A H HA3A N N N 0 4.471 1.603 0.337
30 HA4 H HA4 N N N 0 5.843 -1.116 0.124
31 HA4A H HA4A N N N 0 5.637 -0.17 1.619
32 HB1 H HB1 N N N 0 -3.832 0.643 1.276
33 HB1A H HB1A N N N 0 -4.098 -0.748 0.198
34 HB2 H HB2 N N N 0 1.126 -1.848 -1.549
35 HB2A H HB2A N N N 0 1.864 -2.412 -0.03
36 HG1 H HG1 N N N 0 -2.803 0.387 -1.586
37 HG1A H HG1A N N N 0 -2.537 1.778 -0.508
38 HSG2 H HSG2 N N N 0 -0.267 -4.043 -0.644
39 H18 H H18 N N N 0 -7.369 1.266 2.11
40 H19 H H19 N N N 0 8.978 0.762 0.428



HGS : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O11 C O doub 1.21 N N
2 C1 O12 C O sing 1.34 N N
3 C1 CA1 C C sing 1.51 N N
4 N1 CA1 N C sing 1.47 N N
5 N1 HN1 N H sing 1.01 N N
6 N1 HN1A N H sing 1.01 N N
7 C2 O2 C O doub 1.21 N N
8 C2 N3 C N sing 1.35 N N
9 C2 CA2 C C sing 1.51 N N
10 N2 CA2 N C sing 1.46 N N
11 N2 CD1 N C sing 1.35 N N
12 N2 HN2 N H sing 0.97 N N
13 N3 CA3 N C sing 1.47 N N
14 N3 HN3 N H sing 0.97 N N
15 C4 O41 C O sing 1.34 N N
16 C4 O42 C O doub 1.21 N N
17 C4 CA4 C C sing 1.51 N N
18 CA1 CB1 C C sing 1.53 N N
19 CA1 HA1 C H sing 1.09 N N
20 CA2 CB2 C C sing 1.53 N N
21 CA2 HA2 C H sing 1.09 N N
22 CA3 CA4 C C sing 1.53 N N
23 CA3 HA3 C H sing 1.09 N N
24 CA3 HA3A C H sing 1.09 N N
25 CA4 HA4 C H sing 1.09 N N
26 CA4 HA4A C H sing 1.09 N N
27 CB1 CG1 C C sing 1.53 N N
28 CB1 HB1 C H sing 1.09 N N
29 CB1 HB1A C H sing 1.09 N N
30 CB2 SG2 C S sing 1.81 N N
31 CB2 HB2 C H sing 1.09 N N
32 CB2 HB2A C H sing 1.09 N N
33 CD1 OE1 C O doub 1.21 N N
34 CD1 CG1 C C sing 1.51 N N
35 CG1 HG1 C H sing 1.09 N N
36 CG1 HG1A C H sing 1.09 N N
37 SG2 HSG2 S H sing 1.35 N N
38 O12 H18 O H sing 0.97 N N
39 O41 H19 O H sing 0.97 N N



HGS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HGS 3kal Open in New Window Bound ligand 4 1