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F89 : Summary
Code
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F89
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One-letter code
|
X
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Molecule name
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S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID
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Synonyms
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FOLATE ANALOG 1843U89
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Systematic names
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Formula
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C27 H24 N4 O6
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Formal charge
|
0
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Molecular weight
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500.503 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N5C(=O)c1c(cc(cc1)NCc4cc3c(ccc2N=C(NC(=O)c23)C)cc4)C5)CCC(=O)O |
SMILES
|
CACTVS |
3.341 |
CC1=Nc2ccc3ccc(CNc4ccc5c(CN([CH](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O)N1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=O)C(CCC(=O)O)C(=O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC1=Nc2ccc3ccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O)N1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=O)[C@@H](CCC(=O)O)C(=O)O |
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IUPAC InChI | InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1 |
IUPAC InChI key | BRVFNEZMTRVUGW-QFIPXVFZSA-N |
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wwPDB Information |
Atom count
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61 (37 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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F89 : Atoms of Molecule
Total Number of Atoms: 61
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
1.766 |
-0.399 |
5.729 |
2 |
O1A |
O |
O1A |
N |
N |
N |
0 |
1.966 |
-0.832 |
4.608 |
3 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
2.774 |
-0.276 |
6.625 |
4 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.528 |
0.203 |
7.871 |
5 |
C3M |
C |
C3M |
N |
N |
N |
0 |
3.681 |
0.314 |
8.835 |
6 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
1.35 |
0.576 |
8.272 |
7 |
C4A |
C |
C4A |
N |
Y |
N |
0 |
0.27 |
0.506 |
7.466 |
8 |
C6A |
C |
C6A |
N |
Y |
N |
0 |
-1.985 |
0.359 |
5.779 |
9 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-1.001 |
0.913 |
7.908 |
10 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.084 |
0.843 |
7.1 |
11 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.111 |
0.288 |
4.945 |
12 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-2.983 |
-0.184 |
3.673 |
13 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-1.748 |
-0.599 |
3.186 |
14 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-0.632 |
-0.543 |
3.969 |
15 |
N12 |
N |
N12 |
N |
N |
N |
0 |
-1.354 |
-0.004 |
0.866 |
16 |
C1B |
C |
C1B |
N |
Y |
N |
0 |
-0.728 |
-0.063 |
5.279 |
17 |
C1A |
C |
C1A |
N |
Y |
N |
0 |
0.431 |
0.015 |
6.157 |
18 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-1.641 |
-1.117 |
1.775 |
19 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-1.21 |
-0.238 |
-0.496 |
20 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-0.943 |
0.82 |
-1.36 |
21 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-0.797 |
0.586 |
-2.705 |
22 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-0.926 |
-0.709 |
-3.216 |
23 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-1.199 |
-1.768 |
-2.345 |
24 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-1.34 |
-1.531 |
-0.997 |
25 |
C19 |
C |
C19 |
N |
N |
N |
0 |
-0.508 |
1.482 |
-3.883 |
26 |
C |
C |
C |
N |
N |
N |
0 |
-0.727 |
-0.651 |
-4.674 |
27 |
O |
O |
O |
N |
N |
N |
0 |
-0.774 |
-1.611 |
-5.419 |
28 |
N |
N |
N |
N |
N |
N |
0 |
-0.485 |
0.611 |
-5.064 |
29 |
CA |
C |
CA |
S |
N |
N |
0 |
-0.24 |
1.047 |
-6.441 |
30 |
CT |
C |
CT |
N |
N |
N |
0 |
-1.434 |
0.708 |
-7.295 |
31 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-1.709 |
1.396 |
-8.25 |
32 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-2.193 |
-0.357 |
-6.996 |
33 |
CB |
C |
CB |
N |
N |
N |
0 |
0.997 |
0.333 |
-6.988 |
34 |
CG |
C |
CG |
N |
N |
N |
0 |
2.209 |
0.677 |
-6.121 |
35 |
CD |
C |
CD |
N |
N |
N |
0 |
3.428 |
-0.025 |
-6.661 |
36 |
OE1 |
O |
OE1 |
N |
N |
N |
0 |
3.337 |
-0.728 |
-7.639 |
37 |
OE2 |
O |
OE2 |
N |
N |
N |
0 |
4.616 |
0.13 |
-6.055 |
38 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
3.674 |
-0.54 |
6.379 |
39 |
H3M1 |
H |
1H3M |
N |
N |
N |
0 |
3.324 |
0.717 |
9.783 |
40 |
H3M2 |
H |
2H3M |
N |
N |
N |
0 |
4.113 |
-0.672 |
9.0 |
41 |
H3M3 |
H |
3H3M |
N |
N |
N |
0 |
4.439 |
0.978 |
8.42 |
42 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.115 |
1.289 |
8.914 |
43 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.045 |
1.164 |
7.474 |
44 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.077 |
0.606 |
5.31 |
45 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
-2.582 |
-1.587 |
1.488 |
46 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.852 |
-0.237 |
3.035 |
47 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.32 |
-0.868 |
3.579 |
48 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
-0.837 |
-1.85 |
1.717 |
49 |
HN12 |
H |
2HN1 |
N |
N |
N |
0 |
-1.264 |
0.895 |
1.216 |
50 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.842 |
1.823 |
-0.972 |
51 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.3 |
-2.772 |
-2.73 |
52 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-1.551 |
-2.35 |
-0.326 |
53 |
H191 |
H |
1H19 |
N |
N |
N |
0 |
-1.293 |
2.232 |
-3.986 |
54 |
H192 |
H |
2H19 |
N |
N |
N |
0 |
0.459 |
1.967 |
-3.757 |
55 |
HB2 |
H |
2HB |
N |
N |
N |
0 |
1.179 |
0.657 |
-8.013 |
56 |
HA |
H |
HA |
N |
N |
N |
0 |
-0.075 |
2.124 |
-6.457 |
57 |
HO2 |
H |
HO2 |
N |
N |
N |
0 |
-2.959 |
-0.575 |
-7.544 |
58 |
HB1 |
H |
1HB |
N |
N |
N |
0 |
0.832 |
-0.743 |
-6.972 |
59 |
HG1 |
H |
1HG |
N |
N |
N |
0 |
2.374 |
1.755 |
-6.138 |
60 |
HG2 |
H |
2HG |
N |
N |
N |
0 |
2.027 |
0.353 |
-5.097 |
61 |
HOE2 |
H |
2HOE |
N |
N |
N |
0 |
5.398 |
-0.32 |
-6.401 |
F89 : Chemical Bonds
Total Number of Bonds: 65
F89 : Used in PDB Entries
Total Number of PDB Entries: 6
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