Chemical Components in the PDB

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4NJ : Summary

Code

4NJ

One-letter code

X

Molecule name

(5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits 1.9.2 (5S)-4-(6-chloranyl-1H-indol-3-yl)-3,5-bis[(4-chlorophenyl)methyl]-1-methyl-5-oxidanyl-pyrrol-2-one

Formula

C27 H21 Cl3 N2 O2

Formal charge

0

Molecular weight

511.827 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(cc1)Cl)C2(N(C(C(=C2c3cnc4c3ccc(c4)Cl)Cc5ccc(cc5)Cl)=O)C)O
SMILES CACTVS 3.385 CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5
SMILES OpenEye OEToolkits 1.9.2 CN1C(=O)C(=C(C1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl
Canonical SMILES CACTVS 3.385 CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1C(=O)C(=C([C@]1(Cc2ccc(cc2)Cl)O)c3c[nH]c4c3ccc(c4)Cl)Cc5ccc(cc5)Cl

IUPAC InChI

InChI=1S/C27H21Cl3N2O2/c1-32-26(33)22(12-16-2-6-18(28)7-3-16)25(23-15-31-24-13-20(30)10-11-21(23)24)27(32,34)14-17-4-8-19(29)9-5-17/h2-11,13,15,31,34H,12,14H2,1H3/t27-/m0/s1

IUPAC InChI key

HHGSWONIEYVVCX-MHZLTWQESA-N
4NJ

wwPDB Information

Atom count

55 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-21

Last modified at

2016-10-14

Status

Released

Obsoleted

Not Assigned