Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OS8 : Summary

Code

OS8

One-letter code

X

Molecule name

(4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

Formula

C24 H30 N4 O3

Formal charge

0

Molecular weight

422.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)C[CH](C)Nc34)c2c1
SMILES OpenEye OEToolkits 2.0.7 CC1CC(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC
Canonical SMILES CACTVS 3.385 COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CC(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC

IUPAC InChI

InChI=1S/C24H30N4O3/c1-16-14-22(29)27-20-8-3-7-19(23(20)26-16)24(30)25-11-5-13-28-12-4-6-17-9-10-18(31-2)15-21(17)28/h3,7-10,15-16,26H,4-6,11-14H2,1-2H3,(H,25,30)(H,27,29)/t16-/m1/s1

IUPAC InChI key

XZQSPHYHBYGJPB-MRXNPFEDSA-N
OS8

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-01

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned