|
YY5 : Summary
Code
|
YY5
|
One-letter code
|
X
|
Molecule name
|
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
|
Systematic names
|
|
Formula
|
C27 H35 Cl2 N7 O4
|
Formal charge
|
0
|
Molecular weight
|
592.517 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
COc1cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O |
SMILES
|
CACTVS |
3.385 |
COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([CH]4CCN(C4)C(=O)C=CCN(C)C)C2=O)c1Cl |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C@H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C |
|
IUPAC InChI | InChI=1S/C27H35Cl2N7O4/c1-16(2)31-26-30-13-17-14-35(24-22(28)19(39-5)12-20(40-6)23(24)29)27(38)36(25(17)32-26)18-9-11-34(15-18)21(37)8-7-10-33(3)4/h7-8,12-13,16,18H,9-11,14-15H2,1-6H3,(H,30,31,32)/b8-7+/t18-/m0/s1 |
IUPAC InChI key | YDGYWUOFQSHNPV-DVBCCOPCSA-N |
|
wwPDB Information |
Atom count
|
75 (40 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2017-02-03
|
Last modified at
|
2019-01-11
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|