Chemical Components in the PDB

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6ZN : Summary

Code

6ZN

One-letter code

X

Molecule name

6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one
OpenEye OEToolkits 2.0.5 6-[3-[2-(2,3-dihydro-1~{H}-inden-2-ylamino)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl]propanoyl]-3~{H}-1,3-benzoxazol-2-one

Formula

C26 H25 N5 O3

Formal charge

0

Molecular weight

455.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c6c(ccc1C(CCN3Cc2cnc(nc2CC3)NC5Cc4ccccc4C5)=O)NC(=O)O6
SMILES CACTVS 3.385 O=C1Nc2ccc(cc2O1)C(=O)CCN3CCc4nc(NC5Cc6ccccc6C5)ncc4C3
SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CCN(C4)CCC(=O)c5ccc6c(c5)OC(=O)N6
Canonical SMILES CACTVS 3.385 O=C1Nc2ccc(cc2O1)C(=O)CCN3CCc4nc(NC5Cc6ccccc6C5)ncc4C3
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CCN(C4)CCC(=O)c5ccc6c(c5)OC(=O)N6

IUPAC InChI

InChI=1S/C26H25N5O3/c32-23(18-5-6-22-24(13-18)34-26(33)30-22)8-10-31-9-7-21-19(15-31)14-27-25(29-21)28-20-11-16-3-1-2-4-17(16)12-20/h1-6,13-14,20H,7-12,15H2,(H,30,33)(H,27,28,29)

IUPAC InChI key

XQEZVPRVJMIIGM-UHFFFAOYSA-N
6ZN

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-01

Last modified at

2016-08-05

Status

Released

Obsoleted

Not Assigned