Chemical Components in the PDB

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V17 : Summary

Code

V17

One-letter code

X

Molecule name

(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
OpenEye OEToolkits 2.0.7 [4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

Formula

C28 H29 N5 O S

Formal charge

0

Molecular weight

483.628 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CCN(CC1)C(c2ccc(cc2)Nc3nccc(n3)c4cc5c(s4)cccc5)=O)N6CCCC6
SMILES CACTVS 3.385 O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCC6
Canonical SMILES CACTVS 3.385 O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCC6

IUPAC InChI

InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)

IUPAC InChI key

BWZJBXAPRCVCKQ-UHFFFAOYSA-N
V17

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

2020-06-12

Last modified at

2021-07-30

Status

Released

Obsoleted

Not Assigned