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Summary Geometry Related PDB entries

CW0

Summary

Name:	piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
Formula:	C22 H32 F N3 O2
Formal charge:	0
Formula weight:	389.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H32FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-5,17,19-20,24-25H,6-16H2/t19-,20+/m0/s1
InChIKey	InChI	1.03	CMYNDDNZDLGSJZ-VQTJNVASSA-N
SMILES_CANONICAL	CACTVS	3.385	FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[C@@H]3C[C@H]3c4ccccc4
SMILES	CACTVS	3.385	FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[CH]3C[CH]3c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H]2C[C@H]2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CC2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F

218500

數據於2024-04-17公開中

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