Chemical Components in the PDB

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H9B : Summary

Code

H9B

One-letter code

X

Molecule name

(2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide

Formula

C21 H24 F3 N3 O

Formal charge

0

Molecular weight

391.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CCC(C(=O)NC1(CC1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N
Canonical SMILES CACTVS 3.385 CC[C@H](N)C(=O)N[C@]1(CN)C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H](C(=O)N[C@@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F)CN)N

IUPAC InChI

InChI=1S/C21H24F3N3O/c1-2-18(26)19(28)27-20(12-25)11-17(20)15-5-3-13(4-6-15)14-7-9-16(10-8-14)21(22,23)24/h3-10,17-18H,2,11-12,25-26H2,1H3,(H,27,28)/t17-,18+,20+/m1/s1

IUPAC InChI key

HMCDKUBGFVFWGK-HBFSDRIKSA-N
H9B

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-03

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned