Chemical Components in the PDB

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H8M : Summary

Code

H8M

One-letter code

X

Molecule name

(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

Synonyms

LY266097

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
OpenEye OEToolkits 2.0.6 (1~{S})-1-[(2-chloranyl-3,4-dimethoxy-phenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

Formula

C21 H23 Cl N2 O2

Formal charge

0

Molecular weight

370.873 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc4ccc(CC1c2c(CCN1)c3cc(C)ccc3n2)c(c4OC)Cl
SMILES CACTVS 3.385 COc1ccc(C[CH]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c3c([nH]2)C(NCC3)Cc4ccc(c(c4Cl)OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@@H]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c3c([nH]2)[C@@H](NCC3)Cc4ccc(c(c4Cl)OC)OC

IUPAC InChI

InChI=1S/C21H23ClN2O2/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22/h4-7,10,17,23-24H,8-9,11H2,1-3H3/t17-/m0/s1

IUPAC InChI key

NJLHHCITDFZZSE-KRWDZBQOSA-N
H8M

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned