Chemical Components in the PDB

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BAP : Summary

Code

BAP

One-letter code

X

Molecule name

1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE

Systematic names

ProgramVersionName
ACDLabs 10.04 (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol
OpenEye OEToolkits 1.5.0 (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol

Formula

C20 H16 O3

Formal charge

0

Molecular weight

304.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O
SMILES CACTVS 3.341 O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O

IUPAC InChI

InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1

IUPAC InChI key

GFANZDFKCCJYRF-NSISKUIASA-N
BAP

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned