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8MI : Summary

Code

8MI

One-letter code

X

Molecule name

N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 amino{[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]amino}methaniminium
OpenEye OEToolkits 2.0.7 [azanyl-[[(4~{S})-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-phenyl-butanoyl]amino]-5-phenylazanyl-pentyl]amino]methylidene]azanium

Formula

C25 H35 N6 O4

Formal charge

1

Molecular weight

483.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1)C(CCCNC(=[NH2+])N)NC(=O)C(CCc1ccccc1)NC(C)C(=O)O
SMILES CACTVS 3.385 C[CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)O)NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc2ccccc2
Canonical SMILES CACTVS 3.385 C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2

IUPAC InChI

InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1

IUPAC InChI key

HDGWGGCPTVXRNA-QMMLZNLJSA-O
8MI

wwPDB Information

Atom count

70 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-22

Last modified at

2021-10-22

Status

Released

Obsoleted

Not Assigned