Chemical Components in the PDB

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BSM : Summary

Code

BSM

One-letter code

X

Molecule name

5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits 1.5.0 5-(5-chloro-2,4-dihydroxy-phenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

Formula

C19 H18 Cl N3 O4

Formal charge

0

Molecular weight

387.817 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3c(O)cc(O)c(c1c(c(nn1)C(=O)NCC)c2ccc(OC)cc2)c3
SMILES CACTVS 3.341 CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)c1c(c([nH]n1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
Canonical SMILES CACTVS 3.341 CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)c1c(c([nH]n1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC

IUPAC InChI

InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)

IUPAC InChI key

HUNAOTXNHVALTN-UHFFFAOYSA-N
BSM

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned