Chemical Components in the PDB

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1T6 : Summary

Code

1T6

One-letter code

X

Molecule name

5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoylbiphenyl-2-carboxylic acid
OpenEye OEToolkits 1.9.2 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid

Formula

C31 H28 N4 O3

Formal charge

0

Molecular weight

504.579 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(C(=O)N)ccc1c2cccc(c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C
SMILES CACTVS 3.385 C[C]1(C[CH](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5
SMILES OpenEye OEToolkits 1.9.2 CC1(CC(Nc2c1cc(cc2)C(=N)N)c3cccc(c3)c4ccc(cc4C(=O)O)C(=O)N)c5ccccc5
Canonical SMILES CACTVS 3.385 C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c3cccc(c3)c4ccc(cc4C(O)=O)C(N)=O)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C(/c1ccc2c(c1)[C@@](C[C@H](N2)c3cccc(c3)c4ccc(cc4C(=O)O)C(=O)N)(C)c5ccccc5)\N

IUPAC InChI

InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1

IUPAC InChI key

DPAVVGLNAXECAW-JTSJOTPCSA-N
1T6

wwPDB Information

Atom count

66 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-02

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned