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Summary Geometry Related PDB entries

IIG

Summary

Name:	N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
Formula:	C22 H28 F3 N O3
Formal charge:	0
Formula weight:	411.458 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
OpenEye OEToolkits	1.5.0	N-cyclopropyl-N-(4-cyclopropyl-4-hydroxy-cyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCC(O)(C2CC2)CC3)C4CC4)C
SMILES_CANONICAL	CACTVS	3.341	C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@](O)(CC3)C4CC4)C(F)(F)F
SMILES	CACTVS	3.341	C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[C](O)(CC3)C4CC4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O
InChI	InChI	1.03	InChI=1S/C22H28F3NO3/c1-20(28,22(23,24)25)15-4-2-14(3-5-15)19(27)26(17-8-9-17)18-10-12-21(29,13-11-18)16-6-7-16/h2-5,16-18,28-29H,6-13H2,1H3/t18-,20-,21+/m0/s1
InChIKey	InChI	1.03	SWXZIRVTPISJMP-SESVDKBCSA-N

222415

數據於2024-07-10公開中

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