Chemical Components in the PDB

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96L : Summary

Code

96L

One-letter code

X

Molecule name

(1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},9~{S},12~{R})-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one

Formula

C30 H39 F N8 O2

Formal charge

0

Molecular weight

562.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH]1NC(=O)[CH]2Cc3ccccc3[CH]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4
SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4C5Cc6ccccc6C4C(NC5=O)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4[C@H]5Cc6ccccc6[C@@H]4[C@H](NC5=O)C(C)C

IUPAC InChI

InChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26,32H,10-14,16H2,1-5H3,(H,33,40)/t24-,25+,26+/m0/s1

IUPAC InChI key

NGXAMXNWIHBLBN-JIMJEQGWSA-N
96L

wwPDB Information

Atom count

80 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-10

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned