Chemical Components in the PDB

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Y2O : Summary

Code

Y2O

One-letter code

X

Molecule name

benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
OpenEye OEToolkits 2.0.7 (phenylmethyl) (2~{R},3~{S})-2-(carbamimidamidomethyl)-3-[[2-[(4-chloranyl-3-fluoranyl-phenyl)amino]-2-oxidanylidene-ethanoyl]amino]-6-(methylaminomethyl)-2,3-dihydroindole-1-carboxylate

Formula

C28 H29 Cl F N7 O4

Formal charge

0

Molecular weight

582.026 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCc1ccccc1)CNC
SMILES CACTVS 3.385 CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1
SMILES OpenEye OEToolkits 2.0.7 CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OCc4ccccc4
Canonical SMILES CACTVS 3.385 CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3ccccc3)CNC)NC(=O)C(=O)Nc4ccc(c(c4)F)Cl

IUPAC InChI

InChI=1S/C28H29ClFN7O4/c1-33-13-17-7-9-19-22(11-17)37(28(40)41-15-16-5-3-2-4-6-16)23(14-34-27(31)32)24(19)36-26(39)25(38)35-18-8-10-20(29)21(30)12-18/h2-12,23-24,33H,13-15H2,1H3,(H,35,38)(H,36,39)(H4,31,32,34)/t23-,24+/m1/s1

IUPAC InChI key

JMHDRQIIOQZAQE-RPWUZVMVSA-N
Y2O

wwPDB Information

Atom count

70 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-27

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned