Chemical Components in the PDB

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71P : Summary

Code

71P

One-letter code

X

Molecule name

~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide

Formula

C22 H25 N O5 S

Formal charge

0

Molecular weight

415.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
SMILES OpenEye OEToolkits 2.0.5 CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(=O)N[C@@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC

IUPAC InChI

InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1

IUPAC InChI key

CMEGANPVAXDBPL-MRXNPFEDSA-N
71P

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-12

Last modified at

2016-09-16

Status

Released

Obsoleted

Not Assigned