Chemical Components in the PDB

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UX4 : Summary

Code

UX4

One-letter code

X

Molecule name

ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 4-{[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoyl}piperazine-1-carboxylate
OpenEye OEToolkits 2.0.6 ethyl 4-[[(12~{R})-4,12-dimethyl-2-oxidanylidene-6-thia-1,8-diazatricyclo[7.5.0.0^{3,7}]tetradeca-3(7),4,8-trien-5-yl]carbamoyl]piperazine-1-carboxylate

Formula

C21 H29 N5 O4 S

Formal charge

0

Molecular weight

447.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O
SMILES CACTVS 3.385 CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[CH](C)CCN4C(=O)c3c2C
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CCC(CCN4C3=O)C)C
Canonical SMILES CACTVS 3.385 CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[C@@H](C)CCN4C(=O)c3c2C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CC[C@H](CCN4C3=O)C)C

IUPAC InChI

InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1

IUPAC InChI key

XBHQVTSPEFNYKC-CYBMUJFWSA-N
UX4

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-07

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned