Chemical Components in the PDB

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FP8 : Summary

Code

FP8

One-letter code

X

Molecule name

(1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-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-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[2-(phenylacetyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-[[2-(2-phenylethanoyl)-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C28 H40 N4 O9 S

Formal charge

0

Molecular weight

608.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1ccccc1)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC1CC2(C1)CN(C2)C(=O)Cc3ccccc3)C(=O)N[CH](C[CH]4CCNC4=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)CN(C3)C(=O)Cc4ccccc4
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)Cc3ccccc3)C(=O)N[C@@H](C[C@@H]4CCNC4=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@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3)C(=O)Cc4ccccc4

IUPAC InChI

InChI=1S/C28H40N4O9S/c1-17(2)10-21(25(35)30-22(26(36)42(38,39)40)12-19-8-9-29-24(19)34)31-27(37)41-20-13-28(14-20)15-32(16-28)23(33)11-18-6-4-3-5-7-18/h3-7,17,19-22,26,36H,8-16H2,1-2H3,(H,29,34)(H,30,35)(H,31,37)(H,38,39,40)/t19-,21-,22-,26+/m0/s1

IUPAC InChI key

BUKWXURASAKBCJ-QOAPGFADSA-N
FP8

wwPDB Information

Atom count

82 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-15

Last modified at

2021-12-17

Status

Released

Obsoleted

Not Assigned