Chemical Components in the PDB

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WBA : Summary

Code

WBA

One-letter code

X

Molecule name

N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-5-[(2-fluoranyl-6-oxidanyl-phenyl)carbonylamino]-1-(5-naphthalen-2-yl-1~{H}-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

Formula

C29 H26 F N5 O3 S

Formal charge

0

Molecular weight

543.612 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5ccc(c(C(NCCCCC(c1nc(cn1)c3ccc2ccccc2c3)NC(c4cncs4)=O)=O)c5O)F
SMILES CACTVS 3.385 Oc1cccc(F)c1C(=O)NCCCC[CH](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2cc(ccc2c1)c3cnc([nH]3)C(CCCCNC(=O)c4c(cccc4F)O)NC(=O)c5cncs5
Canonical SMILES CACTVS 3.385 Oc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2cc(ccc2c1)c3cnc([nH]3)[C@H](CCCCNC(=O)c4c(cccc4F)O)NC(=O)c5cncs5

IUPAC InChI

InChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)/t22-/m0/s1

IUPAC InChI key

BBLOAIWXSMVTHJ-QFIPXVFZSA-N
WBA

wwPDB Information

Atom count

65 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-07

Last modified at

2020-12-25

Status

Released

Obsoleted

Not Assigned