|
VA8 : Summary
Code
|
VA8
|
One-letter code
|
X
|
Molecule name
|
~{N}-[[(3~{R})-1-[6-(3~{H}-benzimidazol-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzamide
|
Systematic names
|
|
Formula
|
C33 H42 N8 O2
|
Formal charge
|
0
|
Molecular weight
|
582.739 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5cccc6c5[nH]cn6)O)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5cccc6nc[nH]c56)ncn4 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1(CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5cccc6c5[nH]cn6)O)C |
|
IUPAC InChI | InChI=1S/C33H42N8O2/c1-32(2)12-15-40(16-13-32)19-24-7-9-25(10-8-24)31(42)35-20-33(43)11-4-14-41(21-33)29-17-28(37-23-38-29)34-18-26-5-3-6-27-30(26)39-22-36-27/h3,5-10,17,22-23,43H,4,11-16,18-21H2,1-2H3,(H,35,42)(H,36,39)(H,34,37,38)/t33-/m1/s1 |
IUPAC InChI key | IASLOXMPEUOUSU-MGBGTMOVSA-N |
|
wwPDB Information |
Atom count
|
85 (43 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2021-05-04
|
Last modified at
|
2021-10-15
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|