Chemical Components in the PDB

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73T : Summary

Code

73T

One-letter code

X

Molecule name

6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
OpenEye OEToolkits 2.0.5 (7~{S})-3-fluoranyl-4-[3-[8-fluoranyl-1-methyl-2,4-bis(oxidanylidene)quinazolin-3-yl]-2-methyl-phenyl]-7-(2-oxidanylpropan-2-yl)-6,7,8,9-tetrahydro-5~{H}-carbazole-1-carboxamide

Formula

C32 H30 F2 N4 O4

Formal charge

0

Molecular weight

572.602 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C6c5c4c(c(C(N)=O)cc(c4c1cccc(c1C)N3C(=O)N(C)c2c(cccc2F)C3=O)F)nc5CC(C6)C(C)(O)C
SMILES CACTVS 3.385 CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH]c6C[CH](CCc6c45)C(C)(C)O
SMILES OpenEye OEToolkits 2.0.5 Cc1c(cccc1N2C(=O)c3cccc(c3N(C2=O)C)F)c4c(cc(c5c4c6c([nH]5)CC(CC6)C(C)(C)O)C(=O)N)F
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH]c6C[C@H](CCc6c45)C(C)(C)O
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(cccc1N2C(=O)c3cccc(c3N(C2=O)C)F)c4c(cc(c5c4c6c([nH]5)C[C@H](CC6)C(C)(C)O)C(=O)N)F

IUPAC InChI

InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1

IUPAC InChI key

ZRYMMWAJAFUANM-INIZCTEOSA-N
73T

wwPDB Information

Atom count

72 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-19

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned