Chemical Components in the PDB

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64O : Summary

Code

64O

One-letter code

X

Molecule name

N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide
OpenEye OEToolkits 2.0.4 ~{N}-[4-[3-[4-(aminocarbonylamino)phenyl]-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanamide

Formula

C22 H19 Cl2 N3 O4

Formal charge

0

Molecular weight

460.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)Nc3ccc(c2cc(Oc1c(cc(NC(=O)CC)cc1Cl)Cl)ccc2O)cc3
SMILES CACTVS 3.385 CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(NC(N)=O)cc3)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.4 CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)NC(=O)N)O)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(NC(N)=O)cc3)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)NC(=O)N)O)Cl

IUPAC InChI

InChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30)

IUPAC InChI key

ULXKYEOCXYPCJV-UHFFFAOYSA-N
64O

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-25

Last modified at

2016-05-13

Status

Released

Obsoleted

Not Assigned