|
KJJ : Summary
Code
|
KJJ
|
One-letter code
|
X
|
Molecule name
|
(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
|
Systematic names
|
|
Formula
|
C35 H41 F N2 O4
|
Formal charge
|
0
|
Molecular weight
|
572.709 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
Cc1nc2CCN(C[CH]3C[CH]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[CH](OC(C)(C)C)C(O)=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(c3C(C(=O)O)OC(C)(C)C)C)CCN(C4)CC5CC5c6ccccc6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1nc2CCN(C[C@H]3C[C@H]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[C@H](OC(C)(C)C)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(c3[C@@H](C(=O)O)OC(C)(C)C)C)CCN(C4)C[C@H]5C[C@H]5c6ccccc6 |
|
IUPAC InChI | InChI=1S/C35H41FN2O4/c1-20-24-12-9-15-41-32(24)28(36)17-25(20)31-27-19-38(18-23-16-26(23)22-10-7-6-8-11-22)14-13-29(27)37-21(2)30(31)33(34(39)40)42-35(3,4)5/h6-8,10-11,17,23,26,33H,9,12-16,18-19H2,1-5H3,(H,39,40)/t23-,26+,33+/m1/s1 |
IUPAC InChI key | BXDYSLFANINKPQ-VEWAMZQOSA-N |
|
wwPDB Information |
Atom count
|
83 (42 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2018-12-14
|
Last modified at
|
2019-01-11
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|