Chemical Components in the PDB

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CJV : Summary

Code

CJV

One-letter code

X

Molecule name

methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate
OpenEye OEToolkits 2.0.6 methyl ~{N}-[(1~{S},2~{R})-2-[(~{S})-cyano-[1-[[1-[4-[1-[4-(dimethylamino)butanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]carbamate

Formula

C39 H53 F N6 O5 S

Formal charge

0

Molecular weight

736.939 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c6cc(F)ccc6)OC
SMILES CACTVS 3.385 COC(=O)N[CH]1CCC[CH]1[C](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6
SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)C(C#N)(c5cccc(c5)F)C6CCCC6NC(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)N[C@H]1CCC[C@@H]1[C@@](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F)c6
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)[C@@](C#N)(c5cccc(c5)F)[C@H]6CCC[C@@H]6NC(=O)OC

IUPAC InChI

InChI=1S/C39H53FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,7-8,12-15,21,28-29,34-36H,5-6,9-11,16-20,22-26H2,1-3H3,(H,42,48)/t35-,36-,39-/m0/s1

IUPAC InChI key

MXWGXHMLNFPJRF-YFTHYISFSA-N
CJV

wwPDB Information

Atom count

105 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-26

Last modified at

2018-01-19

Status

Released

Obsoleted

Not Assigned