Chemical Components in the PDB

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83E : Summary

Code

83E

One-letter code

X

Molecule name

N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-~{N}-[(3~{S})-6-[(2~{S})-3-methoxy-5-oxidanylidene-2-[(4-phenylphenyl)methyl]-2~{H}-pyrrol-1-yl]-6-oxidanylidene-1-phenyl-hexan-3-yl]-4-methyl-pentanamide

Formula

C49 H67 N5 O6

Formal charge

0

Molecular weight

822.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCC(CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C)N1C(=O)C=C(OC)C1Cc1ccc(cc1)c1ccccc1
SMILES CACTVS 3.385 COC1=CC(=O)N([CH]1Cc2ccc(cc2)c3ccccc3)C(=O)CC[CH](CCc4ccccc4)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](C(C)C)N(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CCc1ccccc1)CCC(=O)N2C(C(=CC2=O)OC)Cc3ccc(cc3)c4ccccc4)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C
Canonical SMILES CACTVS 3.385 COC1=CC(=O)N([C@H]1Cc2ccc(cc2)c3ccccc3)C(=O)CC[C@H](CCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)CCC(=O)N2[C@H](C(=CC2=O)OC)Cc3ccc(cc3)c4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C

IUPAC InChI

InChI=1S/C49H67N5O6/c1-32(2)28-40(51-48(58)41(29-33(3)4)52-49(59)46(34(5)6)53(7)8)47(57)50-39(25-22-35-16-12-10-13-17-35)26-27-44(55)54-42(43(60-9)31-45(54)56)30-36-20-23-38(24-21-36)37-18-14-11-15-19-37/h10-21,23-24,31-34,39-42,46H,22,25-30H2,1-9H3,(H,50,57)(H,51,58)(H,52,59)/t39-,40-,41-,42-,46-/m0/s1

IUPAC InChI key

JLQMIAJVDKBAJR-BFALPNPBSA-N

Has sub-components

 83V
83E

wwPDB Information

Atom count

127 (60 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-03

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned