Chemical Components in the PDB

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BWC : Summary

Code

BWC

One-letter code

X

Molecule name

5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[(~{Z})-(5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]-2,4-dimethyl-~{N}-(2-pyrrolidin-1-ylethyl)-1~{H}-pyrrole-3-carboxamide

Formula

C22 H25 F N4 O2

Formal charge

0

Molecular weight

396.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
SMILES OpenEye OEToolkits 2.0.6 Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)C=C3c4cc(ccc4NC3=O)F
Canonical SMILES CACTVS 3.385 Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCN4CCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c([nH]c(c1C(=O)NCCN2CCCC2)C)/C=C\3/c4cc(ccc4NC3=O)F

IUPAC InChI

InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-

IUPAC InChI key

SRSGVKWWVXWSJT-ATVHPVEESA-N
BWC

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-20

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned