0K1

3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide

Created:	2012-01-27
Last modified:	2012-02-03

Find Related PDB Entry
1 entries where 0K1 is found as a standalone ligand

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	61
Chiral Atom Count	2
Bond Count	66
Aromatic Bond Count	17

2D diagram of 0K1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	3-azanyl-6-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1S,3R)-5-oxidanyl-2-adamantyl]pyrazine-2-carboxamide
Formula	C₂₅ H₂₈ N₆ O₂
Molecular Weight	444.529
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC3C2CC1CC3CC(O)(C1)C2)c6nc(c5cc(c4cn(nc4)C)ccc5)cnc6N
SMILES	CACTVS	3.370	Cn1cc(cn1)c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[CH]5CC6C[CH]4CC(O)(C6)C5
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4C5CC6CC4CC(C6)(C5)O)N
Canonical SMILES	CACTVS	3.370	Cn1cc(cn1)c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(cn1)c2cccc(c2)c3cnc(c(n3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O)N
InChI	InChI	1.03	InChI=1S/C25H28N6O2/c1-31-13-19(11-28-31)15-3-2-4-16(7-15)20-12-27-23(26)22(29-20)24(32)30-21-17-5-14-6-18(21)10-25(33,8-14)9-17/h2-4,7,11-14,17-18,21,33H,5-6,8-10H2,1H3,(H2,26,27)(H,30,32)/t14-,17-,18+,21+,25-
InChIKey	InChI	1.03	KADWYJUBGMHRCN-QWOVOEGBSA-N

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.