Chemical Components in the PDB

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X7Y : Summary

Code

X7Y

One-letter code

X

Molecule name

2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits 2.0.7 2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Formula

C25 H29 N7 O2

Formal charge

0

Molecular weight

459.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4C)=O)cccc5
SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5ccccc5C(=O)N4C)C
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5ccccc5C(=O)N4C)C

IUPAC InChI

InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)

IUPAC InChI key

DDTPGANIPBKTNU-UHFFFAOYSA-N
X7Y

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-03

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned