Chemical Components in the PDB

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355 : Summary

Code

355

One-letter code

X

Molecule name

trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
OpenEye OEToolkits 1.7.6 4-[[1-[(6-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]-N-(phenylmethyl)cyclohexane-1-carboxamide

Formula

C33 H33 N5 O4

Formal charge

0

Molecular weight

563.646 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccccc1)C2CCC(CC2)CN4C(=O)c3c(cccc3)N(C4=O)CC=5N=C6C=CC=C(N6C(=O)C=5)C
SMILES CACTVS 3.385 CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[CH]4CC[CH](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc36
SMILES OpenEye OEToolkits 1.7.6 CC1=CC=CC2=NC(=CC(=O)N12)CN3c4ccccc4C(=O)N(C3=O)CC5CCC(CC5)C(=O)NCc6ccccc6
Canonical SMILES CACTVS 3.385 CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[C@@H]4CC[C@H](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc36
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC=CC2=NC(=CC(=O)N12)CN3c4ccccc4C(=O)N(C3=O)CC5CCC(CC5)C(=O)NCc6ccccc6

IUPAC InChI

InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25-

IUPAC InChI key

OYXCGADJIIHPMV-SOAUALDESA-N
355

wwPDB Information

Atom count

75 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-18

Last modified at

2015-05-15

Status

Released

Obsoleted

Not Assigned