Chemical Components in the PDB

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BYL : Summary

Code

BYL

One-letter code

X

Molecule name

(3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol
OpenEye OEToolkits 2.0.7 (3~{R},4~{R})-4-[4-[2-[[1-[(1~{R})-2,2-bis(fluoranyl)cyclopropyl]-5-methyl-pyrazol-4-yl]amino]-6-chloranyl-quinazolin-7-yl]piperidin-1-yl]-4-methyl-oxolan-3-ol

Formula

C25 H29 Cl F2 N6 O2

Formal charge

0

Molecular weight

518.987 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3C)ncc2cc1Cl
SMILES CACTVS 3.385 Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C]5(C)COC[CH]5O)[CH]6CC6(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cnn1C2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)C6(COCC6O)C)Cl
Canonical SMILES CACTVS 3.385 Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C@]5(C)COC[C@@H]5O)[C@@H]6CC6(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cnn1[C@@H]2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)[C@@]6(COC[C@@H]6O)C)Cl

IUPAC InChI

InChI=1S/C25H29ClF2N6O2/c1-14-20(11-30-34(14)21-9-25(21,27)28)32-23-29-10-16-7-18(26)17(8-19(16)31-23)15-3-5-33(6-4-15)24(2)13-36-12-22(24)35/h7-8,10-11,15,21-22,35H,3-6,9,12-13H2,1-2H3,(H,29,31,32)/t21-,22+,24-/m1/s1

IUPAC InChI key

VFCYOTBJVABSBY-AOHZBQACSA-N
BYL

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-18

Last modified at

2022-01-07

Status

Released

Obsoleted

Not Assigned