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KSA : Summary

Code

KSA

One-letter code

X

Molecule name

K-252A

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate

Formula

C27 H21 N3 O5

Formal charge

0

Molecular weight

467.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C
SMILES CACTVS 3.341 COC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
SMILES OpenEye OEToolkits 1.5.0 CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O
Canonical SMILES CACTVS 3.341 COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O

IUPAC InChI

InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1

IUPAC InChI key

KOZFSFOOLUUIGY-SOLYNIJKSA-N
KSA

wwPDB Information

Atom count

56 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned