Chemical Components in the PDB

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5DV : Summary

Code

5DV

One-letter code

X

Molecule name

methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
OpenEye OEToolkits 1.9.2 5-chloranyl-3-[[3-(2-cyanoethyl)-5-methyl-phenyl]-methoxy-phosphoryl]-1H-indole-2-carboxamide

Formula

C20 H19 Cl N3 O3 P

Formal charge

0

Molecular weight

415.81 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N
SMILES CACTVS 3.385 CO[P](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc(c1)P(=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N
Canonical SMILES CACTVS 3.385 CO[P@](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(cc(c1)[P@](=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N

IUPAC InChI

InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1

IUPAC InChI key

KJQCBIWCQKNBKR-MUUNZHRXSA-N
5DV

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-11

Last modified at

2019-09-04

Status

Released

Obsoleted

Not Assigned