Chemical Components in the PDB

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HHS : Summary

Code

HHS

One-letter code

X

Molecule name

6-CARBOXYPTERIN

Synonyms

2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
OpenEye OEToolkits 1.5.0 2-amino-4-oxo-3H-pteridine-6-carboxylic acid

Formula

C7 H5 N5 O3

Formal charge

0

Molecular weight

207.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1nc2C(=O)NC(=Nc2nc1)N
SMILES CACTVS 3.341 NC1=Nc2ncc(nc2C(=O)N1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O
Canonical SMILES CACTVS 3.341 NC1=Nc2ncc(nc2C(=O)N1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O

IUPAC InChI

InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

IUPAC InChI key

QABAUCFGPWONOG-UHFFFAOYSA-N
HHS

wwPDB Information

Atom count

20 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-12

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



HHS : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -2.068 -1.294 0.0
2 C2 C C2 N N N 0 -2.99 -0.361 0.0
3 N2 N N2 N N N 0 -4.304 -0.745 -0.001
4 N3 N N3 N N N 0 -2.704 0.971 0.0
5 C4 C C4 N N N 0 -1.419 1.396 0.0
6 O4 O O4 N N N 0 -1.146 2.582 0.001
7 N5 N N5 N Y N 0 0.919 0.688 0.0
8 C6A C C6A N Y N 0 1.835 -0.273 0.0
9 O6A O O6A N N N 0 3.647 1.373 0.0
10 O6B O O6B N N N 0 4.111 -0.797 0.0
11 C9 C C9 N Y N 0 -0.758 -0.994 0.001
12 C6 C C6 N N N 0 3.271 0.079 0.0
13 C7 C C7 N Y N 0 1.447 -1.621 0.0
14 N8 N N8 N Y N 0 0.173 -1.951 0.001
15 C10 C C10 N Y N 0 -0.362 0.367 0.0
16 HN2 H HN2 N N N 0 -4.534 -1.688 -0.001
17 HN2A H HN2A N N N 0 -5.005 -0.075 -0.001
18 HN3 H HN3 N N N 0 -3.426 1.619 0.0
19 HO6A H HO6A N N N 0 4.597 1.554 0.0
20 H7 H H7 N N N 0 2.201 -2.395 0.0



HHS : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 N1 C N sing 1.34 N N
2 N1 C2 N C doub 1.31 N N
3 C2 N3 C N sing 1.36 N N
4 C2 N2 C N sing 1.37 N N
5 N2 HN2 N H sing 0.97 N N
6 N2 HN2A N H sing 0.97 N N
7 C4 N3 C N sing 1.35 N N
8 N3 HN3 N H sing 0.97 N N
9 C10 C4 C C sing 1.48 N N
10 C4 O4 C O doub 1.22 N N
11 C6A N5 C N doub 1.33 N Y
12 N5 C10 N C sing 1.32 N Y
13 C6 C6A C C sing 1.48 N N
14 C7 C6A C C sing 1.4 N Y
15 C6 O6A C O sing 1.35 N N
16 O6A HO6A O H sing 0.97 N N
17 O6B C6 O C doub 1.21 N N
18 C7 N8 C N doub 1.32 N Y
19 C7 H7 C H sing 1.08 N N
20 N8 C9 N C sing 1.34 N Y
21 C9 C10 C C doub 1.42 N Y



HHS : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
HHS 3ip0 Open in New Window Bound ligand 1 1
HHS 4njg Open in New Window Bound ligand 2 1