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Summary Geometry Related PDB entries

BQA

Summary

Name:	N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
Formula:	C26 H28 Br F3 N2 O3
Formal charge:	0
Formula weight:	553.411 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
OpenEye OEToolkits	2.0.6	(2~{S})-2-[[4-(4-bromophenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbonylamino]-3-cyclopropyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2(Cc1c(C(F)(F)F)cccc1)CCC(CC2)(c3ccc(cc3)Br)C(NC(CC4CC4)C(O)=O)=O
InChI	InChI	1.03	InChI=1S/C26H28BrF3N2O3/c27-20-9-7-19(8-10-20)25(24(35)31-22(23(33)34)15-17-5-6-17)11-13-32(14-12-25)16-18-3-1-2-4-21(18)26(28,29)30/h1-4,7-10,17,22H,5-6,11-16H2,(H,31,35)(H,33,34)/t22-/m0/s1
InChIKey	InChI	1.03	XTCYTRMSAWHHGP-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4
SMILES	CACTVS	3.385	OC(=O)[CH](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)CN2CCC(CC2)(c3ccc(cc3)Br)C(=O)N[C@@H](CC4CC4)C(=O)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)CN2CCC(CC2)(c3ccc(cc3)Br)C(=O)NC(CC4CC4)C(=O)O)C(F)(F)F

222415

数据于2024-07-10公开中

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