Chemical Components in the PDB

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766 : Summary

Code

766

One-letter code

X

Molecule name

5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 2.0.5 5-(4-fluorophenyl)-2,3-bis(oxidanyl)-~{N}-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide

Formula

C24 H21 F N2 O3 S

Formal charge

0

Molecular weight

436.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCCCc1sc2c(c1)cncc2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O
SMILES CACTVS 3.385 Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4cnccc4s3)F
Canonical SMILES CACTVS 3.385 Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4cnccc4s3)F

IUPAC InChI

InChI=1S/C24H21FN2O3S/c25-18-6-4-15(5-7-18)16-12-20(23(29)21(28)13-16)24(30)27-9-2-1-3-19-11-17-14-26-10-8-22(17)31-19/h4-8,10-14,28-29H,1-3,9H2,(H,27,30)

IUPAC InChI key

XWFQNEQLXCLGOK-UHFFFAOYSA-N
766

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned