|
J5Y : Summary
Code
|
J5Y
|
One-letter code
|
X
|
Molecule name
|
Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
|
Systematic names
|
|
Formula
|
C34 H32 Cl F N6 O2
|
Formal charge
|
0
|
Molecular weight
|
611.108 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(ccc(Cl)c2)C)CC3)cc4F)Cc6c5ccccc5nc6 |
SMILES
|
CACTVS |
3.385 |
Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl |
|
IUPAC InChI | InChI=1S/C34H32ClFN6O2/c1-22-6-7-24(35)19-32(22)42-16-14-41(15-17-42)26-8-9-28(29(36)20-26)33(43)40-31(34(44)39-25-10-12-37-13-11-25)18-23-21-38-30-5-3-2-4-27(23)30/h2-13,19-21,31,38H,14-18H2,1H3,(H,40,43)(H,37,39,44)/t31-/m1/s1 |
IUPAC InChI key | JYSKTRNZALHBHU-WJOKGBTCSA-N |
|
wwPDB Information |
Atom count
|
76 (44 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2014-08-08
|
Last modified at
|
2014-11-21
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|