Chemical Components in the PDB

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6AO : Summary

Code

6AO

One-letter code

X

Molecule name

(2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-amino-N-[(2S,3E)-1-(biphenyl-4-yl)-3-iminopropan-2-yl]butanamide
OpenEye OEToolkits 1.9.2 (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide

Formula

C19 H23 N3 O

Formal charge

0

Molecular weight

309.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC
SMILES CACTVS 3.385 CC[CH](N)C(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C=N
SMILES OpenEye OEToolkits 1.9.2 CCC(C(=O)NC(Cc1ccc(cc1)c2ccccc2)C=N)N
Canonical SMILES CACTVS 3.385 CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C=N
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C/[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](CC)N

IUPAC InChI

InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1

IUPAC InChI key

ZXBGAEQZJOOPGZ-XYLSPAALSA-N
6AO

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-31

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned