Chemical Components in the PDB

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VBD : Summary

Code

VBD

One-letter code

X

Molecule name

(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.7 (7~{S})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-(cyclopropylmethyl)-7-methyl-5-prop-2-ynyl-7~{H}-pteridin-6-one

Formula

C20 H19 F2 N5 O2

Formal charge

0

Molecular weight

399.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c(c(F)cc(Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4)O)F
SMILES CACTVS 3.385 C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O
SMILES OpenEye OEToolkits 2.0.7 CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C
Canonical SMILES CACTVS 3.385 C[C@@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C

IUPAC InChI

InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m0/s1

IUPAC InChI key

VCABIQKTZQAYKL-NSHDSACASA-N
VBD

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-22

Last modified at

2021-02-26

Status

Released

Obsoleted

Not Assigned