Chemical Components in the PDB

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BWA : Summary

Code

BWA

One-letter code

X

Molecule name

N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
OpenEye OEToolkits 2.0.6 1-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea

Formula

C22 H18 N4 O3

Formal charge

0

Molecular weight

386.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)CN3C(=O)c2ccccc2C3=O)NC(=O)NCc4cnccc4
SMILES CACTVS 3.385 O=C(NCc1cccnc1)Nc2ccc(CN3C(=O)c4ccccc4C3=O)cc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)NCc4cccnc4
Canonical SMILES CACTVS 3.385 O=C(NCc1cccnc1)Nc2ccc(CN3C(=O)c4ccccc4C3=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)NCc4cccnc4

IUPAC InChI

InChI=1S/C22H18N4O3/c27-20-18-5-1-2-6-19(18)21(28)26(20)14-15-7-9-17(10-8-15)25-22(29)24-13-16-4-3-11-23-12-16/h1-12H,13-14H2,(H2,24,25,29)

IUPAC InChI key

KKBVILNJYCRNQY-UHFFFAOYSA-N
BWA

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-29

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned