Chemical Components in the PDB

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JYY : Summary

Code

JYY

One-letter code

X

Molecule name

4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
OpenEye OEToolkits 2.0.6 4-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxidanylidene-ethanoyl]-4-methoxy-1~{H}-pyrrolo[2,3-c]pyridin-7-yl]-~{N}-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide

Formula

C29 H28 N6 O5 S

Formal charge

0

Molecular weight

572.635 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4(CCN(C(C(c3c2c(c(c1csc(C(NCCO)=O)n1)ncc2OC)nc3)=O)=O)CC4)C(c5ccccc5)C#N
SMILES CACTVS 3.385 COc1cnc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[CH](C#N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO
SMILES OpenEye OEToolkits 2.0.6 COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C#N)c4ccccc4)c5csc(n5)C(=O)NCCO
Canonical SMILES CACTVS 3.385 COc1cnc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[C@@H](C#N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C#N)c4ccccc4)c5csc(n5)C(=O)NCCO

IUPAC InChI

InChI=1S/C29H28N6O5S/c1-40-22-15-33-24(21-16-41-28(34-21)27(38)31-9-12-36)25-23(22)20(14-32-25)26(37)29(39)35-10-7-18(8-11-35)19(13-30)17-5-3-2-4-6-17/h2-6,14-16,18-19,32,36H,7-12H2,1H3,(H,31,38)/t19-/m0/s1

IUPAC InChI key

IVWFZQGHUWBXDU-IBGZPJMESA-N
JYY

wwPDB Information

Atom count

69 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-23

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned