English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

R8C

Summary

Name:	2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide
Formula:	C24 H19 F4 N3 O2
Formal charge:	0
Formula weight:	457.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide
OpenEye OEToolkits	1.7.6	2,2,2-tris(fluoranyl)-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenyl-propan-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C(Oc1cc2c(cc1)n(nc2)c3ccc(F)cc3)c4ccccc4)NC(=O)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C24H19F4N3O2/c1-15(30-23(32)24(26,27)28)22(16-5-3-2-4-6-16)33-20-11-12-21-17(13-20)14-29-31(21)19-9-7-18(25)8-10-19/h2-15,22H,1H3,(H,30,32)/t15-,22-/m0/s1
InChIKey	InChI	1.03	UITKQZZSZUEHEA-NYHFZMIOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4
SMILES	CACTVS	3.385	C[CH](NC(=O)C(F)(F)F)[CH](Oc1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	CC(C(c1ccccc1)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon