Chemical Components in the PDB

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BQA : Summary

Code

BQA

One-letter code

X

Molecule name

N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine

Systematic names

ProgramVersionName
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

Formula

C26 H28 Br F3 N2 O3

Formal charge

0

Molecular weight

553.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(Cc1c(C(F)(F)F)cccc1)CCC(CC2)(c3ccc(cc3)Br)C(NC(CC4CC4)C(O)=O)=O
SMILES CACTVS 3.385 OC(=O)[CH](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4
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
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

XTCYTRMSAWHHGP-QFIPXVFZSA-N
BQA

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-22

Last modified at

2018-08-17

Status

Released

Obsoleted

Not Assigned