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JYV : Summary

Code

JYV

One-letter code

X

Molecule name

(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
OpenEye OEToolkits 2.0.6 (2~{R})-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methyl-amino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1~{H}-pyrrolo[2,3-c]pyridin-3-yl]-2-oxidanylidene-ethanoyl]piperidin-4-yl]-2-phenyl-ethanenitrile

Formula

C33 H39 N7 O3 S

Formal charge

0

Molecular weight

613.773 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CC(CCN1C(C(c4c3c(c(c2csc(CN(CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc5)C#N
SMILES CACTVS 3.385 COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[CH](C#N)c5ccccc5)c13
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)C(C#N)c5ccccc5)c(cn2)OC
Canonical SMILES CACTVS 3.385 COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c13
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c(cn2)OC

IUPAC InChI

InChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1

IUPAC InChI key

SZUBSUMMJMHMJF-DEOSSOPVSA-N
JYV

wwPDB Information

Atom count

83 (44 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