Chemical Components in the PDB

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663 : Summary

Code

663

One-letter code

X

Molecule name

3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CARBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL)METHYL]THIOPHENE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide
OpenEye OEToolkits 1.5.0 3-chloro-N-[4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxy-phenyl]-4-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide

Formula

C23 H18 Cl3 N5 O3 S

Formal charge

0

Molecular weight

550.845 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(nc1)NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c3scc(c3Cl)Cc4nccn4C
SMILES CACTVS 3.341 COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(Cc4nccn4C)c3Cl
SMILES OpenEye OEToolkits 1.5.0 Cn1ccnc1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl
Canonical SMILES CACTVS 3.341 COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(Cc4nccn4C)c3Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1ccnc1Cc2csc(c2Cl)C(=O)Nc3c(cc(cc3OC)Cl)C(=O)Nc4ccc(cn4)Cl

IUPAC InChI

InChI=1S/C23H18Cl3N5O3S/c1-31-6-5-27-18(31)7-12-11-35-21(19(12)26)23(33)30-20-15(8-14(25)9-16(20)34-2)22(32)29-17-4-3-13(24)10-28-17/h3-6,8-11H,7H2,1-2H3,(H,30,33)(H,28,29,32)

IUPAC InChI key

WBFPCLIRIGEEBD-UHFFFAOYSA-N
663

wwPDB Information

Atom count

53 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned