Chemical Components in the PDB

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C7T : Summary

Code

C7T

One-letter code

X

Molecule name

(3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

Formula

C27 H27 Cl N4 O4

Formal charge

0

Molecular weight

506.981 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc2C[CH](NC(=O)c3cc(ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1CC(NC(=O)c3cc(ccc3OCC=CCO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl
Canonical SMILES CACTVS 3.385 Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\COc1cc2)C4CNC4)C(=O)NC5(CC5)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1C[C@H](NC(=O)c3cc(ccc3OC/C=C/CO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl

IUPAC InChI

InChI=1S/C27H27ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h1-6,11,13,19,22,30H,7-10,12,14-15H2,(H,31,33)(H,32,34)/b2-1+/t22-/m0/s1

IUPAC InChI key

GIZLJBNLBSDHDB-BIWRPXHWSA-N
C7T

wwPDB Information

Atom count

63 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-17

Last modified at

2018-04-06

Status

Released

Obsoleted

Not Assigned