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KIQ

Summary

Name:	(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE
Formula:	C19 H17 F6 N5 O
Formal charge:	0
Formula weight:	445.362 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1S,6R)-3-{[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
OpenEye OEToolkits	1.5.0	[(4R,5S)-5-amino-4-(2,4,5-trifluorophenyl)-1-cyclohexenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cc(c(F)cc1F)C2C(N)CC(=CC2)C(=O)N4Cc3nnc(n3CC4)C(F)(F)F
SMILES_CANONICAL	CACTVS	3.341	N[C@H]1CC(=CC[C@@H]1c2cc(F)c(F)cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F
SMILES	CACTVS	3.341	N[CH]1CC(=CC[CH]1c2cc(F)c(F)cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1F)F)F)[C@H]2CC=C(C[C@@H]2N)C(=O)N3CCn4c(nnc4C(F)(F)F)C3
SMILES	OpenEye OEToolkits	1.5.0	c1c(c(cc(c1F)F)F)C2CC=C(CC2N)C(=O)N3CCn4c(nnc4C(F)(F)F)C3
InChI	InChI	1.03	InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
InChIKey	InChI	1.03	NVVSPGQEXMJZIR-BMIGLBTASA-N

223532

PDB entries from 2024-08-07

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