Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

48L : Summary

Code

48L

One-letter code

X

Molecule name

4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
OpenEye OEToolkits 1.7.6 4-[[(4S,5R)-4-(5-bromanyl-2-fluoranyl-phenyl)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one

Formula

C30 H29 Br Cl F N4 O4

Formal charge

0

Molecular weight

643.931 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5F)Br
SMILES CACTVS 3.385 COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F
SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC
Canonical SMILES CACTVS 3.385 COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC

IUPAC InChI

InChI=1S/C30H29BrClFN4O4/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(23-14-19(31)6-11-24(23)33)28(18-4-7-20(32)8-5-18)37(29)30(39)36-13-12-34-26(38)16-36/h4-11,14-15,17,27-28H,12-13,16H2,1-3H3,(H,34,38)/t27-,28+/m0/s1

IUPAC InChI key

HYPWYUYQMBEAQR-WUFINQPMSA-N
48L

wwPDB Information

Atom count

70 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-28

Last modified at

2016-01-22

Status

Released

Obsoleted

Not Assigned