Chemical Components in the PDB

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JDG : Summary

Code

JDG

One-letter code

X

Molecule name

2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
OpenEye OEToolkits 2.0.6 2-cyclohexyl-7-methoxy-~{N}-(1-propan-2-ylpiperidin-4-yl)-8-(3-pyrrolidin-1-ylpropoxy)-3~{H}-1,4-benzodiazepin-5-amine

Formula

C31 H49 N5 O2

Formal charge

0

Molecular weight

523.753 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(CCC1)CCCOc5c(cc2c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)OC
SMILES CACTVS 3.385 COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5
Canonical SMILES CACTVS 3.385 COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC4)NC5CCN(CC5)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3)OCCCN4CCCC4)OC)C5CCCCC5

IUPAC InChI

InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,33)

IUPAC InChI key

CEYUGMZUIYBLTQ-UHFFFAOYSA-N
JDG

wwPDB Information

Atom count

87 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-31

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned