Chemical Components in the PDB

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L5F : Summary

Code

L5F

One-letter code

X

Molecule name

2-[(1S,2R,8S)-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 2-[(1~{S},2~{R},8~{S})-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid

Formula

C30 H32 N4 O7 S

Formal charge

0

Molecular weight

592.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1[N]2Cc3cc(OCCOCCn4nnc5c(C)c(ccc45)[CH](CC(O)=O)c6ccc(C)c1c6)ccc3O[S]2(=O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cc1C(N3Cc4cc(ccc4OS3(=O)=O)OCCOCCn5c6ccc(c(c6nn5)C)C2CC(=O)O)C
Canonical SMILES CACTVS 3.385 C[C@H]1[N@@]2Cc3cc(OCCOCCn4nnc5c(C)c(ccc45)[C@@H](CC(O)=O)c6ccc(C)c1c6)ccc3O[S]2(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cc1[C@H]([N@@]3Cc4cc(ccc4OS3(=O)=O)OCCOCCn5c6ccc(c(c6nn5)C)[C@H]2CC(=O)O)C

IUPAC InChI

InChI=1S/C30H32N4O7S/c1-18-4-5-21-15-25(18)20(3)34-17-22-14-23(6-9-28(22)41-42(34,37)38)40-13-12-39-11-10-33-27-8-7-24(26(21)16-29(35)36)19(2)30(27)31-32-33/h4-9,14-15,20,26H,10-13,16-17H2,1-3H3,(H,35,36)/t20-,26+/m1/s1

IUPAC InChI key

CAHCZMVBPKUGCY-IBVKSMDESA-N
L5F

wwPDB Information

Atom count

74 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-20

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned