Chemical Components in the PDB

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31O : Summary

Code

31O

One-letter code

X

Molecule name

methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
OpenEye OEToolkits 1.7.6 methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

Formula

C22 H21 Cl N4 O3

Formal charge

0

Molecular weight

424.88 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C(C)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
SMILES CACTVS 3.385 COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
SMILES OpenEye OEToolkits 1.7.6 Cc1nnc2n1-c3ccc(cc3C(=NC2C(C)C(=O)OC)c4ccc(cc4)Cl)OC
Canonical SMILES CACTVS 3.385 COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](C)C(=O)OC)c4ccc(cc4)Cl)OC

IUPAC InChI

InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-10-9-16(29-3)11-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1

IUPAC InChI key

FENXDXHDXYVGRJ-BLVKFPJESA-N
31O

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-20

Last modified at

2014-10-24

Status

Released

Obsoleted

Not Assigned