Chemical Components in the PDB

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1J0 : Summary

Code

1J0

One-letter code

X

Molecule name

Collinone

Systematic names

Not Assigned

Formula

C27 H18 O12

Formal charge

0

Molecular weight

534.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C]4(O)C(=C3C2=O)O)C
SMILES OpenEye OEToolkits 2.0.7 CC1=Cc2cc3c(c(c2C(=O)O1)O)C4(C(=C5C(=C(C4(CC3)O)O)C(=O)C6=C(C5=O)C(=O)C(=CC6=O)OC)O)O
Canonical SMILES CACTVS 3.385 COC1=CC(=O)C2=C(C1=O)C(=O)C3=C(O)[C@]4(O)c5c(O)c6C(=O)OC(=Cc6cc5CC[C@]4(O)C(=C3C2=O)O)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=Cc2cc3c(c(c2C(=O)O1)O)[C@]4(C(=C5C(=C([C@]4(CC3)O)O)C(=O)C6=C(C5=O)C(=O)C(=CC6=O)OC)O)O

IUPAC InChI

InChI=1S/C27H18O12/c1-8-5-10-6-9-3-4-26(36)23(33)16-17(24(34)27(26,37)18(9)22(32)13(10)25(35)39-8)21(31)15-14(20(16)30)11(28)7-12(38-2)19(15)29/h5-7,32-34,36-37H,3-4H2,1-2H3/t26-,27+/m0/s1

IUPAC InChI key

RIDFNHJMBSRPNA-RRPNLBNLSA-N
1J0

wwPDB Information

Atom count

57 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-12

Last modified at

2021-10-29

Status

Released

Obsoleted

Not Assigned