Chemical Components in the PDB

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DYV : Summary

Code

DYV

One-letter code

X

Molecule name

1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
OpenEye OEToolkits 2.0.6 (2~{S})-1-[3-chloranyl-4-[[1-(3-methoxy-2-oxidanyl-phenyl)-5-oxidanylidene-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]carbonylpyrrolidine-2-carboxylic acid

Formula

C29 H24 Cl N5 O6

Formal charge

0

Molecular weight

573.984 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc2c(c1)n5c(N(C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)nnc5c6cccc(c6O)OC
SMILES CACTVS 3.385 COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[CH]5C(O)=O)C(=O)c6ccccc6n23
SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCCC6C(=O)O
Canonical SMILES CACTVS 3.385 COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(O)=O)C(=O)c6ccccc6n23
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCC[C@H]6C(=O)O

IUPAC InChI

InChI=1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1

IUPAC InChI key

SUGSJIDJUCFQEX-QFIPXVFZSA-N
DYV

wwPDB Information

Atom count

65 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-17

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned