|
M1L : Summary
Code
|
M1L
|
One-letter code
|
X
|
Molecule name
|
2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SULFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYRROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDROXYBUTANOIC ACID
|
Systematic names
|
|
Formula
|
C24 H30 N4 O7 S
|
Formal charge
|
0
|
Molecular weight
|
518.583 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(O\N=C2/c1cc(c3c(c1NC2=O)CN(CC3)C)c4ccc(cc4)S(O)(O)N(C)C)CCO |
SMILES
|
CACTVS |
3.385 |
CN1CCc2c(C1)c3NC(=O)C(=NO[CH](CCO)C(O)=O)c3cc2c4ccc(cc4)[S](O)(O)N(C)C |
SMILES
|
OpenEye OEToolkits |
1.7.5 |
CN1CCc2c(cc3c(c2C1)NC(=O)C3=NOC(CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O |
Canonical SMILES
|
CACTVS |
3.385 |
CN1CCc2c(C1)c3NC(=O)C(=N/O[C@@H](CCO)C(O)=O)/c3cc2c4ccc(cc4)[S](O)(O)N(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.5 |
CN1CCc2c(cc\3c(c2C1)NC(=O)/C3=N/O[C@@H](CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O |
|
IUPAC InChI | InChI=1S/C24H30N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29,33-34H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m0/s1 |
IUPAC InChI key | PHWIDOUZQOKACD-FQEVSTJZSA-N |
|
wwPDB Information |
Atom count
|
66 (36 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2003-08-05
|
Last modified at
|
2020-05-27
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|