Chemical Components in the PDB

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XV4 : Summary

Code

XV4

One-letter code

X

Molecule name

N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
OpenEye OEToolkits 2.0.7 4-methoxy-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1~{H}-indole-2-carboxamide

Formula

C23 H32 N4 O5

Formal charge

0

Molecular weight

444.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(C(CC(NC(C(CC(C)C)NC(c1nc2c(c1)c(OC)ccc2)=O)=O)CO)CCN3)=O
SMILES CACTVS 3.385 COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)c2cc3c([nH]2)cccc3OC
Canonical SMILES CACTVS 3.385 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)c2cc3c([nH]2)cccc3OC

IUPAC InChI

InChI=1S/C23H32N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11,13-15,18,26,28H,7-10,12H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1

IUPAC InChI key

WHTWOUANZWYZGR-MPGHIAIKSA-N
XV4

wwPDB Information

Atom count

64 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-14

Last modified at

2021-07-02

Status

Released

Obsoleted

Not Assigned