Chemical Components in the PDB

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83K : Summary

Code

83K

One-letter code

X

Molecule name

N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-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-[(1H-indol-3-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})-2-(1~{H}-indol-3-ylmethyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-6-oxidanylidene-1-phenyl-hexan-3-yl]-4-methyl-pentanamide

Formula

C45 H64 N6 O6

Formal charge

0

Molecular weight

785.026 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)C1Cc1c[NH]c2ccccc12
SMILES CACTVS 3.385 COC1=CC(=O)N([CH]1Cc2c[nH]c3ccccc23)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)Cc3c[nH]c4c3cccc4)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]1Cc2c[nH]c3ccccc23)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)Cc3c[nH]c4c3cccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C

IUPAC InChI

InChI=1S/C45H64N6O6/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35/h10-18,26-30,33,36-38,42,46H,19-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56)/t33-,36-,37-,38-,42-/m0/s1

IUPAC InChI key

YMHSWXIOFQGBAE-SDOACRIHSA-N
83K

wwPDB Information

Atom count

121 (57 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