Chemical Components in the PDB

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BKB : Summary

Code

BKB

One-letter code

X

Molecule name

5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-N-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1H-indole-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-N-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1H-indole-1-carboxamide
OpenEye OEToolkits 2.0.7 5-[4-[3-chloranyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-~{N}-[5-(oxidanylamino)-5-oxidanylidene-pentyl]-2,3-dihydroindole-1-carboxamide

Formula

C25 H29 Cl F3 N5 O5 S

Formal charge

0

Molecular weight

604.041 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc2CCN(C(=O)NCCCCC(=O)NO)c2cc1)N1CCN(CC1)c1cc(cc(Cl)c1)C(F)(F)F
SMILES CACTVS 3.385 ONC(=O)CCCCNC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(F)(F)F)CCN2C(=O)NCCCCC(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)CCCCNC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(c4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(F)(F)F)CCN2C(=O)NCCCCC(=O)NO

IUPAC InChI

InChI=1S/C25H29ClF3N5O5S/c26-19-14-18(25(27,28)29)15-20(16-19)32-9-11-33(12-10-32)40(38,39)21-4-5-22-17(13-21)6-8-34(22)24(36)30-7-2-1-3-23(35)31-37/h4-5,13-16,37H,1-3,6-12H2,(H,30,36)(H,31,35)

IUPAC InChI key

KWCPEZUHMIKCPD-UHFFFAOYSA-N
BKB

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-17

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned