Chemical Components in the PDB

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BF6 : Summary

Code

BF6

One-letter code

GYG

Molecule name

[(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

Synonyms

PEPTIDE DERIVED CHROMOPHORE

Systematic names

ProgramVersionName
ACDLabs 12.01 [(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
OpenEye OEToolkits 2.0.6 2-[(4~{Z})-2-(aminomethyl)-5-oxidanylidene-4-[[4-(phenylcarbonyl)phenyl]methylidene]imidazol-1-yl]ethanoic acid

Formula

C20 H17 N3 O4

Formal charge

0

Molecular weight

363.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=C1\N=C(CN)N(CC(O)=O)C1=O)\c3ccc(C(c2ccccc2)=O)cc3
SMILES CACTVS 3.385 NCC1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)c2ccc(cc2)C=C3C(=O)N(C(=N3)CN)CC(=O)O
Canonical SMILES CACTVS 3.385 NCC1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)c2ccc(cc2)/C=C\3/C(=O)N(C(=N3)CN)CC(=O)O

IUPAC InChI

InChI=1S/C20H17N3O4/c21-11-17-22-16(20(27)23(17)12-18(24)25)10-13-6-8-15(9-7-13)19(26)14-4-2-1-3-5-14/h1-10H,11-12,21H2,(H,24,25)/b16-10-

IUPAC InChI key

HXSAGPWZHSXBJP-YBEGLDIGSA-N
BF6

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

GLY TYR GLY

Defined at

2018-12-20

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned