Chemical Components in the PDB

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F5L : Summary

Code

F5L

One-letter code

X

Molecule name

(1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-4-methyl-2-[[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C26 H44 N4 O9 S

Formal charge

0

Molecular weight

588.714 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(O)S(=O)(=O)O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)C(C)C

IUPAC InChI

InChI=1S/C26H44N4O9S/c1-15(2)11-19(22(32)28-20(24(34)40(36,37)38)12-17-5-8-27-21(17)31)29-25(35)39-18-13-26(14-18)6-9-30(10-7-26)23(33)16(3)4/h15-20,24,34H,5-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38)/t17-,19-,20-,24+/m0/s1

IUPAC InChI key

SQVQHYGKQGMSJR-TYZOXTDXSA-N
F5L

wwPDB Information

Atom count

84 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-14

Last modified at

2021-12-17

Status

Released

Obsoleted

Not Assigned