Chemical Components in the PDB

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7NZ : Summary

Code

7NZ

One-letter code

X

Molecule name

4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
OpenEye OEToolkits 2.0.7 4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{S},8~{R})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

Formula

C31 H32 F2 N6 O2

Formal charge

0

Molecular weight

558.622 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21
SMILES CACTVS 3.385 Oc1cc2ccccc2c(c1)c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8)F)O
Canonical SMILES CACTVS 3.385 Oc1cc2ccccc2c(c1)c3ncc4c(nc(OC[C@]56CCCN5C[C@@H](F)C6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OC[C@]56CCCN5C[C@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8)F)O

IUPAC InChI

InChI=1S/C31H32F2N6O2/c32-19-12-31(8-3-9-39(31)14-19)17-41-30-36-28-25(29(37-30)38-15-20-6-7-21(16-38)35-20)13-34-27(26(28)33)24-11-22(40)10-18-4-1-2-5-23(18)24/h1-2,4-5,10-11,13,19-21,35,40H,3,6-9,12,14-17H2/t19-,20-,21+,31+/m0/s1

IUPAC InChI key

LRWPFUDCDOHRDC-CNCWQBBASA-N
7NZ

wwPDB Information

Atom count

73 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-13

Last modified at

2021-12-17

Status

Released

Obsoleted

Not Assigned