Chemical Components in the PDB

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JV2 : Summary

Code

JV2

One-letter code

X

Molecule name

1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea

Formula

C26 H32 N4 O4 S

Formal charge

0

Molecular weight

496.622 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc4N[CH]5C[CH](OC[CH]5O)c4c3
SMILES OpenEye OEToolkits 2.0.7 CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)C5CC(N4)C(CO5)O
Canonical SMILES CACTVS 3.385 CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4N[C@@H]5C[C@@H](OC[C@H]5O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)[C@H]5C[C@@H](N4)[C@@H](CO5)O

IUPAC InChI

InChI=1S/C26H32N4O4S/c1-35-24-7-3-2-5-17(24)21-6-4-10-30(21)25(32)14-28-26(33)27-13-16-8-9-19-18(11-16)23-12-20(29-19)22(31)15-34-23/h2-3,5,7-9,11,20-23,29,31H,4,6,10,12-15H2,1H3,(H2,27,28,33)/t20-,21-,22-,23-/m1/s1

IUPAC InChI key

BICVGZIZTMOLHN-SSGKUCQKSA-N
JV2

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-02

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned