Chemical Components in the PDB

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4B1 : Summary

Code

4B1

One-letter code

X

Molecule name

N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
OpenEye OEToolkits 1.7.6 3-nitro-N-[(3S,4S)-4-[(4-nitrophenyl)sulfonyl-(phenylmethyl)amino]pyrrolidin-3-yl]-N-(phenylmethyl)benzenesulfonamide

Formula

C30 H29 N5 O8 S2

Formal charge

0

Molecular weight

651.71 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc([N+]([O-])=O)cc2)CNC3)Cc4ccccc4)c5cc([N+]([O-])=O)ccc5
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5cccc(c5)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-])S(=O)(=O)c5ccc(cc5)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1

IUPAC InChI key

UIVYXDOCCSVDSG-KYJUHHDHSA-N
4B1

wwPDB Information

Atom count

74 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-23

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned