Chemical Components in the PDB

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H91 : Summary

Code

H91

One-letter code

X

Molecule name

9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
OpenEye OEToolkits 2.0.6 9-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-1-[4-[(dimethylamino)methyl]cyclohexyl]-3,4-dihydropyrimido[5,4-c]quinolin-2-one

Formula

C26 H28 Cl2 N4 O2

Formal charge

0

Molecular weight

499.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C)(CC5CCC(N1c3c(CNC1=O)cnc2ccc(cc23)c4cc(c(c(c4)Cl)O)Cl)CC5)C
SMILES CACTVS 3.385 CN(C)C[CH]1CC[CH](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5
SMILES OpenEye OEToolkits 2.0.6 CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)c5cc(c(c(c5)Cl)O)Cl
Canonical SMILES CACTVS 3.385 CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)c5cc(c(c(c5)Cl)O)Cl

IUPAC InChI

InChI=1S/C26H28Cl2N4O2/c1-31(2)14-15-3-6-19(7-4-15)32-24-18(13-30-26(32)34)12-29-23-8-5-16(9-20(23)24)17-10-21(27)25(33)22(28)11-17/h5,8-12,15,19,33H,3-4,6-7,13-14H2,1-2H3,(H,30,34)/t15-,19-

IUPAC InChI key

FUVRHGKKWNNBJX-RHDGDCLCSA-N
H91

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-15

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned