JZQ/PRD_000583

KNI-10265

Created:	2009-10-23
Last modified:	2020-06-05

JZQ/PRD_000583 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3KDD.

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	5
Bond Count	84
Aromatic Bond Count	18

2D diagram of JZQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	KNI-10265
Synonyms	KNI-10265
Systematic Name (OpenEye OEToolkits)	(4R)-3-[(2S,3S)-3-[2-(2,6-difluorophenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula	C₃₃ H₃₅ F₂ N₃ O₆ S
Molecular Weight	639.709
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(F)cccc3F)Cc4ccccc4)CSC5(C)C
SMILES	CACTVS	3.370	CC1(C)SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](Cc4ccccc4)NC(=O)COc5c(F)cccc5F
SMILES	OpenEye OEToolkits	1.7.0	CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)COc3c(cccc3F)F)O)C(=O)NC4c5ccccc5CC4O)C
Canonical SMILES	CACTVS	3.370	CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)COc5c(F)cccc5F
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)COc3c(cccc3F)F)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O)C
InChI	InChI	1.03	InChI=1S/C33H35F2N3O6S/c1-33(2)30(31(42)37-27-21-12-7-6-11-20(21)16-25(27)39)38(18-45-33)32(43)28(41)24(15-19-9-4-3-5-10-19)36-26(40)17-44-29-22(34)13-8-14-23(29)35/h3-14,24-25,27-28,30,39,41H,15-18H2,1-2H3,(H,36,40)(H,37,42)/t24-,25+,27-,28-,30+/m0/s1
InChIKey	InChI	1.03	KCNWMHBIZSWXTB-UPZHSWQNSA-N

Related Resource References

Resource Name	Reference
PubChem	44588309
ChEMBL	CHEMBL509191

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.