C2K Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API C2K

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

Created:	2017-11-08
Last modified:	2025-02-18

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1 entries where C2K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	12

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Chemical Component Summary
Name	(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide
Formula	C25 H23 Cl F3 N3 O4
Molecular Weight	521.916
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC(F)(F)c1ccc2C(=O)N[CH](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CC(NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)C#N)Cl
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1ccc2C(=O)N[C@@H](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCCO2)C(F)(F)F)C(=O)NC4(CC4)C#N)Cl
InChI	InChI	1.06	InChI=1S/C25H23ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)/t19-/m0/s1
InChIKey	InChI	1.06	XAPRSGPLBWSEHV-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3917415
PubChem	71656574
ChEMBL	CHEMBL3917415

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