Chemical Components in the PDB

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EJP : Summary

Code

EJP

One-letter code

X

Molecule name

(3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
OpenEye OEToolkits 2.0.6 (3~{S})-3-[3-chloranyl-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile

Formula

C24 H20 Cl N5 O3

Formal charge

0

Molecular weight

461.9 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C
SMILES CACTVS 3.385 CN1C(=O)[CH](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O
SMILES OpenEye OEToolkits 2.0.6 CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N
Canonical SMILES CACTVS 3.385 CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N

IUPAC InChI

InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1

IUPAC InChI key

JWKONLKXWPCOJF-IBGZPJMESA-N
EJP

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-14

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned