Chemical Components in the PDB

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1BS : Summary

Code

1BS

One-letter code

X

Molecule name

2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one
OpenEye OEToolkits 1.7.6 2-[(1S)-1-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-2-phenyl-ethyl]-1H-pyrido[4,3-d]pyrimidin-4-one

Formula

C26 H24 Cl N5 O

Formal charge

0

Molecular weight

457.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2c(cc1)C(=NC(C)(C)C2)NC(C4=NC(=O)c3cnccc3N4)Cc5ccccc5
SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)c5cnccc5N4
SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)c5cnccc5N4)Cl)C
Canonical SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)c5cnccc5N4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)c5cnccc5N4)Cl)C

IUPAC InChI

InChI=1S/C26H24ClN5O/c1-26(2)14-17-13-18(27)8-9-19(17)23(32-26)30-22(12-16-6-4-3-5-7-16)24-29-21-10-11-28-15-20(21)25(33)31-24/h3-11,13,15,22H,12,14H2,1-2H3,(H,30,32)(H,29,31,33)/t22-/m0/s1

IUPAC InChI key

DQYKHJYAOKSEPD-QFIPXVFZSA-N
1BS

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-28

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned