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MQV : Summary

Code

MQV

One-letter code

X

Molecule name

7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 2.0.7 7-[(1~{R},5~{S})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-(2-chloranyl-6-pyridin-3-yl-phenyl)pyrido[2,3-d]pyrimidin-2-amine

Formula

C23 H20 Cl N7

Formal charge

0

Molecular weight

429.905 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2C1C(N)C1CN2c4nc3nc(N)ncc3cc4c5c(Cl)cccc5c6cnccc6
SMILES CACTVS 3.385 NC1[CH]2CN(C[CH]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC5C(C4)C5N)N)c6cccnc6
Canonical SMILES CACTVS 3.385 NC1[C@H]2CN(C[C@@H]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[C@H](C4)C5N)N)c6cccnc6

IUPAC InChI

InChI=1S/C23H20ClN7/c24-18-5-1-4-14(12-3-2-6-27-8-12)19(18)15-7-13-9-28-23(26)30-21(13)29-22(15)31-10-16-17(11-31)20(16)25/h1-9,16-17,20H,10-11,25H2,(H2,26,28,29,30)/t16-,17+,20+

IUPAC InChI key

HVHSJCXSXVCTSR-YRWFTTLQSA-N
MQV

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-11

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned