Chemical Components in the PDB

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826 : Summary

Code

826

One-letter code

X

Molecule name

1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[9-(4-hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenol
OpenEye OEToolkits 1.5.0 (4-hydroxyphenyl)-[9-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]methanone

Formula

C25 H22 N2 O3

Formal charge

0

Molecular weight

398.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N3CCc2c1c(cccc1)n(c2C3)Cc4ccc(O)cc4)c5ccc(O)cc5
SMILES CACTVS 3.341 Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c3c(n2Cc4ccc(cc4)O)CN(CC3)C(=O)c5ccc(cc5)O
Canonical SMILES CACTVS 3.341 Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c3c(n2Cc4ccc(cc4)O)CN(CC3)C(=O)c5ccc(cc5)O

IUPAC InChI

InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2

IUPAC InChI key

ADXYEWMDAGIULV-UHFFFAOYSA-N
826

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned