Chemical Components in the PDB

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9HN : Summary

Code

9HN

One-letter code

X

Molecule name

~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

Formula

C27 H29 Cl N4 O3

Formal charge

0

Molecular weight

492.997 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[CH](N=C(c4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC
Canonical SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[C@@H](N=C(c4ccc(Cl)cc4)c2c1)[C@@H](CC=C)C(=O)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC

IUPAC InChI

InChI=1S/C27H29ClN4O3/c1-7-8-20(26(33)35-27(3,4)5)24-25-31-30-16(2)32(25)22-14-13-19(34-6)15-21(22)23(29-24)17-9-11-18(28)12-10-17/h7,9-15,20,24H,1,8H2,2-6H3/t20-,24+/m1/s1

IUPAC InChI key

AUNFEHAUQMKWPP-YKSBVNFPSA-N
9HN

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-24

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned