Chemical Components in the PDB

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IF4 : Summary

Code

IF4

One-letter code

X

Molecule name

(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid

Synonyms

(S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid

Formula

C15 H12 N6 O4

Formal charge

0

Molecular weight

340.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](C(O)=O)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](C(O)=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@@H](C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N

IUPAC InChI

InChI=1S/C15H12N6O4/c16-15-20-11-10(13(23)21-15)17-6-8(18-11)12(22)19-9(14(24)25)7-4-2-1-3-5-7/h1-6,9H,(H,19,22)(H,24,25)(H3,16,18,20,21,23)/t9-/m0/s1

IUPAC InChI key

CKTFFRDVMHUKQB-VIFPVBQESA-N
IF4

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-28

Last modified at

2022-12-16

Status

Released

Obsoleted

Not Assigned



IF4 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N1 N N N 0 -1.441 -0.488 0.09
2 CA C C1 S N N 0 -2.871 -0.804 0.138
3 C C C2 N N N 0 -3.284 -1.46 -1.154
4 O O O1 N N N 0 -2.468 -1.645 -2.026
5 CAL C C3 N N N 0 -0.532 -1.425 0.425
6 CAQ C C4 N Y N 0 -3.659 0.466 0.331
7 CAS C C5 N Y N 0 -4.013 2.782 -0.161
8 CAR C C6 N Y N 0 -3.29 1.618 -0.338
9 CAT C C7 N Y N 0 -5.106 2.795 0.686
10 CAU C C8 N Y N 0 -5.478 1.642 1.351
11 CAV C C9 N Y N 0 -4.755 0.477 1.174
12 OXT O O2 N N N 0 -4.559 -1.839 -1.336
13 OAO O O3 N N N 0 -0.899 -2.53 0.772
14 C7 C C10 N Y N 0 0.916 -1.107 0.37
15 N8 N N2 N Y N 0 1.311 0.102 -0.004
16 C8A C C11 N Y N 0 2.611 0.384 -0.052
17 N1 N N3 N N N 0 3.052 1.6 -0.427
18 C2 C C12 N N N 0 4.329 1.886 -0.476
19 N2 N N4 N N N 0 4.701 3.146 -0.867
20 N3 N N5 N N N 0 5.307 0.99 -0.157
21 C4 C C13 N N N 0 4.985 -0.265 0.234
22 O4 O O4 N N N 0 5.845 -1.076 0.522
23 C4A C C14 N Y N 0 3.553 -0.612 0.298
24 N5 N N6 N Y N 0 3.145 -1.817 0.67
25 C6 C C15 N Y N 0 1.855 -2.084 0.719
26 H1 H H1 N N N 0 -1.148 0.394 -0.188
27 H2 H H2 N N N 0 -3.065 -1.482 0.969
28 H3 H H3 N N N 0 -3.722 3.683 -0.68
29 H4 H H4 N N N 0 -2.436 1.608 -0.999
30 H5 H H5 N N N 0 -5.669 3.706 0.827
31 H6 H H6 N N N 0 -6.332 1.652 2.012
32 H7 H H7 N N N 0 -5.047 -0.424 1.693
33 H8 H H8 N N N 0 -4.777 -2.256 -2.181
34 H9 H H9 N N N 0 4.025 3.802 -1.099
35 H10 H H10 N N N 0 5.641 3.382 -0.912
36 H11 H H11 N N N 0 6.238 1.255 -0.21
37 H12 H H12 N N N 0 1.521 -3.064 1.027



IF4 : 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 O C O C doub 1.21 N N
2 C OXT C O sing 1.34 N N
3 C CA C C sing 1.51 N N
4 CAR CAS C C doub 1.38 N Y
5 CAR CAQ C C sing 1.38 N Y
6 CAS CAT C C sing 1.38 N Y
7 CA CAQ C C sing 1.51 N N
8 CA N C N sing 1.47 N N
9 CAQ CAV C C doub 1.38 N Y
10 CAT CAU C C doub 1.38 N Y
11 CAV CAU C C sing 1.38 N Y
12 N CAL N C sing 1.35 N N
13 CAL OAO C O doub 1.21 N N
14 CAL C7 C C sing 1.48 N N
15 N8 C7 N C doub 1.33 N Y
16 N8 C8A N C sing 1.33 N Y
17 C7 C6 C C sing 1.4 N Y
18 N1 C8A N C sing 1.35 N N
19 N1 C2 N C doub 1.31 N N
20 C8A C4A C C doub 1.41 N Y
21 N2 C2 N C sing 1.37 N N
22 C6 N5 C N doub 1.32 N Y
23 C2 N3 C N sing 1.36 N N
24 C4A N5 C N sing 1.33 N Y
25 C4A C4 C C sing 1.47 N N
26 N3 C4 N C sing 1.35 N N
27 C4 O4 C O doub 1.22 N N
28 N H1 N H sing 0.97 N N
29 CA H2 C H sing 1.09 N N
30 CAS H3 C H sing 1.08 N N
31 CAR H4 C H sing 1.08 N N
32 CAT H5 C H sing 1.08 N N
33 CAU H6 C H sing 1.08 N N
34 CAV H7 C H sing 1.08 N N
35 OXT H8 O H sing 0.97 N N
36 N2 H9 N H sing 0.97 N N
37 N2 H10 N H sing 0.97 N N
38 N3 H11 N H sing 0.97 N N
39 C6 H12 C H sing 1.08 N N



IF4 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IF4 7y03 Open in New Window Bound ligand 2 1