Chemical Components in the PDB

pdbe.org/chem
spacer

B4W : Summary

Code

B4W

One-letter code

X

Molecule name

2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
OpenEye OEToolkits 1.6.1 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

Formula

C18 H18 N4 O

Formal charge

0

Molecular weight

306.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(nc3c(c1NC2CCNC2)cccc3)c4ccccc4O
SMILES CACTVS 3.352 Oc1ccccc1c2nc(N[CH]3CCNC3)c4ccccc4n2
SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)c(nc(n2)c3ccccc3O)NC4CCNC4
Canonical SMILES CACTVS 3.352 Oc1ccccc1c2nc(N[C@H]3CCNC3)c4ccccc4n2
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)c(nc(n2)c3ccccc3O)N[C@H]4CCNC4

IUPAC InChI

InChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1

IUPAC InChI key

XVURFLCQTYKQLW-LBPRGKRZSA-N
B4W

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned