Chemical Components in the PDB

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OWV : Summary

Code

OWV

One-letter code

X

Molecule name

(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one
OpenEye OEToolkits 2.0.7 (~{E})-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-1-pentan-3-yl-3,4-dihydro-1~{H}-phthalazin-2-yl]prop-2-en-1-one

Formula

C29 H36 N6 O3

Formal charge

0

Molecular weight

516.635 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(\C=C\C(N2C(c1ccccc1CN2)C(CC)CC)=O)cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N
SMILES CACTVS 3.385 CCC(CC)[CH]1N(NCc2ccccc12)C(=O)C=Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC
SMILES OpenEye OEToolkits 2.0.7 CCC(CC)C1c2ccccc2CNN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N
Canonical SMILES CACTVS 3.385 CCC(CC)[C@@H]1N(NCc2ccccc12)C(=O)/C=C/c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(CC)[C@H]1c2ccccc2CNN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N

IUPAC InChI

InChI=1S/C29H36N6O3/c1-5-19(6-2)26-23-10-8-7-9-21(23)17-33-35(26)25(36)12-11-20-13-18(15-24(37-3)27(20)38-4)14-22-16-32-29(31)34-28(22)30/h7-13,15-16,19,26,33H,5-6,14,17H2,1-4H3,(H4,30,31,32,34)/b12-11+/t26-/m0/s1

IUPAC InChI key

NVYBVAIPWQNGSG-GIPLCNRYSA-N
OWV

wwPDB Information

Atom count

74 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-12

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned