Chemical Components in the PDB

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0ZD : Summary

Code

0ZD

One-letter code

X

Molecule name

N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-methyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,2'R)-2,2'-(benzene-1,3-diylbis{carbonyliminoethane-2,1-diyl[(biphenyl-4-ylsulfonyl)imino]})bis(3-methylbutanoic acid) (non-preferred name)
OpenEye OEToolkits 1.7.6 (2R)-3-methyl-2-[2-[[3-[2-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]-(4-phenylphenyl)sulfonyl-amino]ethylcarbamoyl]phenyl]carbonylamino]ethyl-(4-phenylphenyl)sulfonyl-amino]butanoic acid

Formula

C46 H50 N4 O10 S2

Formal charge

0

Molecular weight

883.04 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c3cccc(C(=O)NCCN(C(C(=O)O)C(C)C)S(=O)(=O)c2ccc(c1ccccc1)cc2)c3)c5ccc(c4ccccc4)cc5
SMILES CACTVS 3.370 CC(C)[CH](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([CH](C(C)C)C(O)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C(C(=O)O)N(CCNC(=O)c1cccc(c1)C(=O)NCCN(C(C(C)C)C(=O)O)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.370 CC(C)[C@@H](N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(O)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)[S](=O)(=O)c4ccc(cc4)c5ccccc5)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(c1)C(=O)NCCN([C@H](C(C)C)C(=O)O)S(=O)(=O)c2ccc(cc2)c3ccccc3)S(=O)(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C46H50N4O10S2/c1-31(2)41(45(53)54)49(61(57,58)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(51)37-16-11-17-38(30-37)44(52)48-27-29-50(42(32(3)4)46(55)56)62(59,60)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42H,26-29H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t41-,42-/m1/s1

IUPAC InChI key

JEFGHXXQQOIPKU-NCRNUEESSA-N
0ZD

wwPDB Information

Atom count

112 (62 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-18

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned