Chemical Components in the PDB

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TL7 : Summary

Code

TL7

One-letter code

X

Molecule name

[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
OpenEye OEToolkits 2.0.7 [5-[[(3~{S})-2-[(2~{S})-3,3-dimethyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3~{R})-3-[4-aminocarbonyl-5-azanyl-3-[4-[2,4-bis(fluoranyl)phenoxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

Formula

C58 H65 F2 N11 O8

Formal charge

0

Molecular weight

1082.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc2C(CCCc12)NC(C3Cc4c(CN3C(C(C(C)(C)C)NC(C(C)NC)=O)=O)cc(cc4)OCc9cnc(COC(N5CCCC(C5)n6c(c(c(n6)c7ccc(cc7)Oc8ccc(F)cc8F)C(N)=O)N)=O)cn9)=O
SMILES CACTVS 3.385 CN[CH](C)C(=O)N[CH](C(=O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[CH](C4)n5nc(c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)cn3)ccc2C[CH]1C(=O)N[CH]8CCCc9ccccc89)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)NC(C(=O)N1Cc2cc(ccc2CC1C(=O)NC3CCCc4c3cccc4)OCc5cnc(cn5)COC(=O)N6CCCC(C6)n7c(c(c(n7)c8ccc(cc8)Oc9ccc(cc9F)F)C(=O)N)N)C(C)(C)C)NC
Canonical SMILES CACTVS 3.385 CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[C@H](C4)n5nc(c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)cn3)ccc2C[C@H]1C(=O)N[C@@H]8CCCc9ccccc89)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(ccc2C[C@H]1C(=O)N[C@@H]3CCCc4c3cccc4)OCc5cnc(cn5)COC(=O)N6CCC[C@H](C6)n7c(c(c(n7)c8ccc(cc8)Oc9ccc(cc9F)F)C(=O)N)N)C(C)(C)C)NC

IUPAC InChI

InChI=1S/C58H65F2N11O8/c1-33(63-5)54(73)67-51(58(2,3)4)56(75)70-29-37-24-43(21-17-36(37)25-47(70)55(74)66-46-14-8-11-34-10-6-7-13-44(34)46)77-31-39-27-65-40(28-64-39)32-78-57(76)69-23-9-12-41(30-69)71-52(61)49(53(62)72)50(68-71)35-15-19-42(20-16-35)79-48-22-18-38(59)26-45(48)60/h6-7,10,13,15-22,24,26-28,33,41,46-47,51,63H,8-9,11-12,14,23,25,29-32,61H2,1-5H3,(H2,62,72)(H,66,74)(H,67,73)/t33-,41+,46+,47-,51+/m0/s1

IUPAC InChI key

PTEVOZUKHQQUNI-DLUJOBAXSA-N
TL7

wwPDB Information

Atom count

144 (79 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-25

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned