K57/PRD_000567

KNI-577

Created:	2002-10-11
Last modified:	2020-06-05

K57/PRD_000567 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1MRX.

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	3
Bond Count	76
Aromatic Bond Count	12

2D diagram of K57

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Chemical Component Summary
Name	KNI-577
Synonyms	KNI-577
Systematic Name (OpenEye OEToolkits)	(4R)-N-tert-butyl-3-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula	C₂₈ H₃₇ N₃ O₅ S
Molecular Weight	527.675
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O)c1C)Cc2ccccc2)CSC3(C)C
SMILES	CACTVS	3.370	Cc1c(O)cccc1C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)NC(C)(C)C
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(cccc1O)C(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O
Canonical SMILES	CACTVS	3.370	Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NC(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1c(cccc1O)C(=O)N[C@@H](Cc2ccccc2)C(C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O
InChI	InChI	1.03	InChI=1S/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1
InChIKey	InChI	1.03	CGFVYUGIPISJQG-ACIOBRDBSA-N

Related Resource References

Resource Name	Reference
PubChem	154072
ChEMBL	CHEMBL54191

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