Chemical Components in the PDB

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CKO : Summary

Code

CKO

One-letter code

X

Molecule name

E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (~{E})-4-(dimethylamino)-~{N}-[3-[4-[[(1~{S})-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

Formula

C32 H31 N5 O3

Formal charge

0

Molecular weight

533.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CC=CC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CN(C)CC=CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
Canonical SMILES CACTVS 3.385 CN(C)C\C=C\C(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C/C=C/C(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5

IUPAC InChI

InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1

IUPAC InChI key

NQAMTZUVRFRJCZ-VMMYIZNOSA-N
CKO

wwPDB Information

Atom count

71 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-08

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned